2-fluoropropane;[4-(1-methylcyclopropyl)naphthalen-1-yl]phosphane;2-[[4-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-2-prop-1-en-2-ylphenyl]methylamino]-N-prop-2-ynylprop-2-enamide

C38H47FN3OP — CID 171822095

IUPAC2-fluoropropane;[4-(1-methylcyclopropyl)naphthalen-1-yl]phosphane;2-[[4-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-2-prop-1-en-2-ylphenyl]methylamino]-N-prop-2-ynylprop-2-enamide
SMILESC#CCNC(=O)C(=C)NCc1ccc(C(/C=C\C)=N/C)cc1C(=C)C.CC(C)F.CC1(c2ccc(P)c3ccccc23)CC1
InChIInChI=1S/C21H25N3O.C14H15P.C3H7F/c1-7-9-20(22-6)17-10-11-18(19(13-17)15(3)4)14-24-16(5)21(25)23-12-8-2;1-14(8-9-14)12-6-7-13(15)11-5-3-2-4-10(11)12;1-3(2)4/h2,7,9-11,13,24H,3,5,12,14H2,1,4,6H3,(H,23,25);2-7H,8-9,15H2,1H3;3H,1-2H3/b9-7-,22-20+;;
InChIKeyMQKFGVMXJHQRKL-FICXFJBNSA-N
MW611.79 g/mol
LogP7.82
Rot. Bonds9

About 2-fluoropropane;[4-(1-methylcyclopropyl)naphthalen-1-yl]phosphane;2-[[4-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-2-prop-1-en-2-ylphenyl]methylamino]-N-prop-2-ynylprop-2-enamide

2-fluoropropane;[4-(1-methylcyclopropyl)naphthalen-1-yl]phosphane;2-[[4-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-2-prop-1-en-2-ylphenyl]methylamino]-N-prop-2-ynylprop-2-enamide (PubChem CID 171822095) has the molecular formula C38H47FN3OP and a molecular weight of 611.79 g/mol. Its IUPAC name is 2-fluoropropane;[4-(1-methylcyclopropyl)naphthalen-1-yl]phosphane;2-[[4-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-2-prop-1-en-2-ylphenyl]methylamino]-N-prop-2-ynylprop-2-enamide.

Molecular Properties

Compound Name2-fluoropropane;[4-(1-methylcyclopropyl)naphthalen-1-yl]phosphane;2-[[4-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-2-prop-1-en-2-ylphenyl]methylamino]-N-prop-2-ynylprop-2-enamide
PubChem CID171822095
Molecular FormulaC38H47FN3OP
Molecular Weight611.79 g/mol
Exact Mass611.34
IUPAC Name2-fluoropropane;[4-(1-methylcyclopropyl)naphthalen-1-yl]phosphane;2-[[4-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-2-prop-1-en-2-ylphenyl]methylamino]-N-prop-2-ynylprop-2-enamide
SMILESC#CCNC(=O)C(=C)NCc1ccc(C(/C=C\C)=N/C)cc1C(=C)C.CC(C)F.CC1(c2ccc(P)c3ccccc23)CC1
InChIInChI=1S/C21H25N3O.C14H15P.C3H7F/c1-7-9-20(22-6)17-10-11-18(19(13-17)15(3)4)14-24-16(5)21(25)23-12-8-2;1-14(8-9-14)12-6-7-13(15)11-5-3-2-4-10(11)12;1-3(2)4/h2,7,9-11,13,24H,3,5,12,14H2,1,4,6H3,(H,23,25);2-7H,8-9,15H2,1H3;3H,1-2H3/b9-7-,22-20+;;
InChIKeyMQKFGVMXJHQRKL-FICXFJBNSA-N
XLogP7.82
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.79
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;2-chloro-5-(1-methylcyclopropyl)quinoline
CID 171822269
N'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;1-chloro-3-(1-methylcyclopropyl)-5-[(Z)-1-[(Z)-prop-1-enoxy]prop-1-enyl]benzene
CID 171821853
N-[(2-acetylphenyl)methyl]-2-[[4-(3-fluoro-3-methylazetidin-1-yl)-4-oxobut-2-ynyl]amino]but-2-enamide;1-(1-methylcyclopropyl)naphthalene
CID 171821522
(3Z)-N-prop-2-ynylpenta-1,3-dien-2-amine
CID 155328555
(Z)-3-[3-chloro-5-(1-methylcyclopropyl)phenyl]-4-cyclopropyliminopent-2-en-2-amine;N-methylprop-2-yn-1-amine;2-[(2-prop-1-en-2-ylphenyl)methylamino]prop-2-enal
CID 171822206
N-but-2-ynyl-2-[[2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]prop-1-enyl]phenyl]methylamino]prop-2-enamide
CID 171822123
propan-2-yl (E)-4-[[3-[(2-acetylphenyl)methylamino]-3-oxoprop-1-en-2-yl]amino]but-2-enoate
CID 171822016
4-(hexa-2,4-dien-3-yldiazenyl)-N-prop-2-ynylbenzamide
CID 91478553
N-[(2-acetylphenyl)methyl]acetamide;ethane;(Z)-N-ethenyl-4-[(Z)-prop-1-enyl]sulfanylhex-4-en-2-yn-1-amine;(Z,4E)-4-(1-fluoroethylimino)-3-[3-fluoro-5-(1-methylcyclopropyl)phenyl]pent-2-en-2-amine
CID 171821477
N-methoxy-N-methyl-4-[[3-[[2-[2-(1-naphthalen-1-ylcyclopropyl)propanoyl]phenyl]methylamino]-3-oxoprop-1-en-2-yl]amino]but-2-ynamide
CID 171821526
6-[[2-(dimethylamino)quinolin-4-yl]methylamino]-N-prop-2-ynylpyridine-3-carboxamide
CID 133327923
1-[2-[(buta-1,3-dien-2-ylamino)methyl]phenyl]ethanone
CID 171821442

Frequently Asked Questions

What is the IUPAC name of 2-fluoropropane;[4-(1-methylcyclopropyl)naphthalen-1-yl]phosphane;2-[[4-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-2-prop-1-en-2-ylphenyl]methylamino]-N-prop-2-ynylprop-2-enamide?
The IUPAC name of 2-fluoropropane;[4-(1-methylcyclopropyl)naphthalen-1-yl]phosphane;2-[[4-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-2-prop-1-en-2-ylphenyl]methylamino]-N-prop-2-ynylprop-2-enamide (CID 171822095) is 2-fluoropropane;[4-(1-methylcyclopropyl)naphthalen-1-yl]phosphane;2-[[4-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-2-prop-1-en-2-ylphenyl]methylamino]-N-prop-2-ynylprop-2-enamide.
What is the SMILES notation for 2-fluoropropane;[4-(1-methylcyclopropyl)naphthalen-1-yl]phosphane;2-[[4-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-2-prop-1-en-2-ylphenyl]methylamino]-N-prop-2-ynylprop-2-enamide?
The canonical SMILES for 2-fluoropropane;[4-(1-methylcyclopropyl)naphthalen-1-yl]phosphane;2-[[4-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-2-prop-1-en-2-ylphenyl]methylamino]-N-prop-2-ynylprop-2-enamide is C#CCNC(=O)C(=C)NCc1ccc(C(/C=C\C)=N/C)cc1C(=C)C.CC(C)F.CC1(c2ccc(P)c3ccccc23)CC1.
What is the InChIKey of 2-fluoropropane;[4-(1-methylcyclopropyl)naphthalen-1-yl]phosphane;2-[[4-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-2-prop-1-en-2-ylphenyl]methylamino]-N-prop-2-ynylprop-2-enamide?
The InChIKey is MQKFGVMXJHQRKL-FICXFJBNSA-N. The full InChI is InChI=1S/C21H25N3O.C14H15P.C3H7F/c1-7-9-20(22-6)17-10-11-18(19(13-17)15(3)4)14-24-16(5)21(25)23-12-8-2;1-14(8-9-14)12-6-7-13(15)11-5-3-2-4-10(11)12;1-3(2)4/h2,7,9-11,13,24H,3,5,12,14H2,1,4,6H3,(H,23,25);2-7H,8-9,15H2,1H3;3H,1-2H3/b9-7-,22-20+;;.
What are the key properties of 2-fluoropropane;[4-(1-methylcyclopropyl)naphthalen-1-yl]phosphane;2-[[4-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-2-prop-1-en-2-ylphenyl]methylamino]-N-prop-2-ynylprop-2-enamide?
2-fluoropropane;[4-(1-methylcyclopropyl)naphthalen-1-yl]phosphane;2-[[4-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-2-prop-1-en-2-ylphenyl]methylamino]-N-prop-2-ynylprop-2-enamide has a molecular weight of 611.79 g/mol, XLogP of 7.82, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoropropane;[4-(1-methylcyclopropyl)naphthalen-1-yl]phosphane;2-[[4-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-2-prop-1-en-2-ylphenyl]methylamino]-N-prop-2-ynylprop-2-enamide is sourced from PubChem (CID 171822095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).