N-but-2-ynyl-2-[[2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]prop-1-enyl]phenyl]methylamino]prop-2-enamide

C30H31N3O — CID 171822123

IUPACN-but-2-ynyl-2-[[2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]prop-1-enyl]phenyl]methylamino]prop-2-enamide
SMILESC=C(NCc1ccccc1C(=CC)NC1(c2cccc3ccccc23)CC1)C(=O)NCC#CC
InChIInChI=1S/C30H31N3O/c1-4-6-20-31-29(34)22(3)32-21-24-13-8-10-16-26(24)28(5-2)33-30(18-19-30)27-17-11-14-23-12-7-9-15-25(23)27/h5,7-17,32-33H,3,18-21H2,1-2H3,(H,31,34)
InChIKeyDGIJKZJLTCNQLG-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.22
Rot. Bonds9

About N-but-2-ynyl-2-[[2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]prop-1-enyl]phenyl]methylamino]prop-2-enamide

N-but-2-ynyl-2-[[2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]prop-1-enyl]phenyl]methylamino]prop-2-enamide (PubChem CID 171822123) has the molecular formula C30H31N3O and a molecular weight of 449.60 g/mol. Its IUPAC name is N-but-2-ynyl-2-[[2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]prop-1-enyl]phenyl]methylamino]prop-2-enamide.

Molecular Properties

Compound NameN-but-2-ynyl-2-[[2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]prop-1-enyl]phenyl]methylamino]prop-2-enamide
PubChem CID171822123
Molecular FormulaC30H31N3O
Molecular Weight449.60 g/mol
Exact Mass449.25
IUPAC NameN-but-2-ynyl-2-[[2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]prop-1-enyl]phenyl]methylamino]prop-2-enamide
SMILESC=C(NCc1ccccc1C(=CC)NC1(c2cccc3ccccc23)CC1)C(=O)NCC#CC
InChIInChI=1S/C30H31N3O/c1-4-6-20-31-29(34)22(3)32-21-24-13-8-10-16-26(24)28(5-2)33-30(18-19-30)27-17-11-14-23-12-7-9-15-25(23)27/h5,7-17,32-33H,3,18-21H2,1-2H3,(H,31,34)
InChIKeyDGIJKZJLTCNQLG-UHFFFAOYSA-N
XLogP5.22
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 171822118
CID 171822118
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
CID 171821420
CID 171821420
N-(cyanomethyl)-N'-[[2-[[1-[3-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]naphthalen-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]oxamide;methanethiol
CID 171821755
N-[(E)-4-(3-cyanoanilino)-4-oxobut-2-enyl]-N'-[[2-[(1-naphthalen-1-ylcyclopropyl)carbamoyl]phenyl]methyl]oxamide
CID 171822396
2-[3-[[4-ethyl-2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]ethenyl]phenyl]methylamino]buta-1,3-dien-2-ylamino]acetonitrile;1-methylazetidine
CID 171821596
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
N-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-2-[(3,3-dimethylbutanoylamino)methyl]benzamide
CID 171821633
5-(3-aminoanilino)-2-methyl-N-(1-naphthalen-1-ylcyclopropyl)benzamide
CID 174193130
N-(1-naphthalen-1-ylcyclopropyl)formamide
CID 174193141
CID 171822536
CID 171822536
N-(1-naphthalen-1-ylcyclopropyl)-2-phenoxyacetamide
CID 110442268

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-2-[[2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]prop-1-enyl]phenyl]methylamino]prop-2-enamide?
The IUPAC name of N-but-2-ynyl-2-[[2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]prop-1-enyl]phenyl]methylamino]prop-2-enamide (CID 171822123) is N-but-2-ynyl-2-[[2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]prop-1-enyl]phenyl]methylamino]prop-2-enamide.
What is the SMILES notation for N-but-2-ynyl-2-[[2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]prop-1-enyl]phenyl]methylamino]prop-2-enamide?
The canonical SMILES for N-but-2-ynyl-2-[[2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]prop-1-enyl]phenyl]methylamino]prop-2-enamide is C=C(NCc1ccccc1C(=CC)NC1(c2cccc3ccccc23)CC1)C(=O)NCC#CC.
What is the InChIKey of N-but-2-ynyl-2-[[2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]prop-1-enyl]phenyl]methylamino]prop-2-enamide?
The InChIKey is DGIJKZJLTCNQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O/c1-4-6-20-31-29(34)22(3)32-21-24-13-8-10-16-26(24)28(5-2)33-30(18-19-30)27-17-11-14-23-12-7-9-15-25(23)27/h5,7-17,32-33H,3,18-21H2,1-2H3,(H,31,34).
What are the key properties of N-but-2-ynyl-2-[[2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]prop-1-enyl]phenyl]methylamino]prop-2-enamide?
N-but-2-ynyl-2-[[2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]prop-1-enyl]phenyl]methylamino]prop-2-enamide has a molecular weight of 449.60 g/mol, XLogP of 5.22, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-2-[[2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]prop-1-enyl]phenyl]methylamino]prop-2-enamide is sourced from PubChem (CID 171822123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).