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

C32H33N3O4 — CID 171821526

IUPACN-methoxy-N-methyl-4-[[3-[[2-[2-(1-naphthalen-1-ylcyclopropyl)propanoyl]phenyl]methylamino]-3-oxoprop-1-en-2-yl]amino]but-2-ynamide
SMILESC=C(NCC#CC(=O)N(C)OC)C(=O)NCc1ccccc1C(=O)C(C)C1(c2cccc3ccccc23)CC1
InChIInChI=1S/C32H33N3O4/c1-22(32(18-19-32)28-16-9-13-24-11-5-7-14-26(24)28)30(37)27-15-8-6-12-25(27)21-34-31(38)23(2)33-20-10-17-29(36)35(3)39-4/h5-9,11-16,22,33H,2,18-21H2,1,3-4H3,(H,34,38)
InChIKeyMPHFQMKTWICKPP-UHFFFAOYSA-N
MW523.63 g/mol
LogP4.13
Rot. Bonds10

About 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

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 (PubChem CID 171821526) has the molecular formula C32H33N3O4 and a molecular weight of 523.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-methoxy-N-methyl-4-[[3-[[2-[2-(1-naphthalen-1-ylcyclopropyl)propanoyl]phenyl]methylamino]-3-oxoprop-1-en-2-yl]amino]but-2-ynamide
PubChem CID171821526
Molecular FormulaC32H33N3O4
Molecular Weight523.63 g/mol
Exact Mass523.25
IUPAC NameN-methoxy-N-methyl-4-[[3-[[2-[2-(1-naphthalen-1-ylcyclopropyl)propanoyl]phenyl]methylamino]-3-oxoprop-1-en-2-yl]amino]but-2-ynamide
SMILESC=C(NCC#CC(=O)N(C)OC)C(=O)NCc1ccccc1C(=O)C(C)C1(c2cccc3ccccc23)CC1
InChIInChI=1S/C32H33N3O4/c1-22(32(18-19-32)28-16-9-13-24-11-5-7-14-26(24)28)30(37)27-15-8-6-12-25(27)21-34-31(38)23(2)33-20-10-17-29(36)35(3)39-4/h5-9,11-16,22,33H,2,18-21H2,1,3-4H3,(H,34,38)
InChIKeyMPHFQMKTWICKPP-UHFFFAOYSA-N
XLogP4.13
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-but-2-ynyl-2-[[2-[1-[(1-naphthalen-1-ylcyclopropyl)amino]prop-1-enyl]phenyl]methylamino]prop-2-enamide
CID 171822123
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
propan-2-yl (E)-4-[[3-[(2-acetylphenyl)methylamino]-3-oxoprop-1-en-2-yl]amino]but-2-enoate
CID 171822016
N'-(1-cyanocyclopropyl)-N-[[2-[(3R)-2-imino-3-naphthalen-1-ylbutanoyl]phenyl]methyl]oxamide
CID 171821387
CID 171822118
CID 171822118
N-[(2,3-dimethoxyphenyl)methyl]naphthalene-1-carboxamide
CID 46590604
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
2-(aminomethyl)-N-methoxy-N-methylbenzamide
CID 82505220
methyl 2-methyl-3-naphthalen-1-yl-3-oxopropanoate
CID 62715188
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
1-N-(naphthalen-1-ylmethyl)-1-N'-propan-2-ylethene-1,1-diamine
CID 122547209
N-[(E)-3-cyanoprop-2-enyl]-N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]oxamide
CID 171821949

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(NCC#CC(=O)N(C)OC)C(=O)NCc1ccccc1C(=O)C(C)C1(c2cccc3ccccc23)CC1.
What is the InChIKey of 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?
The InChIKey is MPHFQMKTWICKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O4/c1-22(32(18-19-32)28-16-9-13-24-11-5-7-14-26(24)28)30(37)27-15-8-6-12-25(27)21-34-31(38)23(2)33-20-10-17-29(36)35(3)39-4/h5-9,11-16,22,33H,2,18-21H2,1,3-4H3,(H,34,38).
What are the key properties of 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?
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 has a molecular weight of 523.63 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171821526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).