N-[2-[2-[[(Z)-2-(methylamino)but-2-enoyl]amino]ethoxy]ethyl]-6-oxo-1-phenylmethoxy-5-prop-1-en-2-ylpyridine-2-carboxamide

C25H32N4O5 — CID 163268814

IUPACN-[2-[2-[[(Z)-2-(methylamino)but-2-enoyl]amino]ethoxy]ethyl]-6-oxo-1-phenylmethoxy-5-prop-1-en-2-ylpyridine-2-carboxamide
SMILESC=C(C)c1ccc(C(=O)NCCOCCNC(=O)/C(=C/C)NC)n(OCc2ccccc2)c1=O
InChIInChI=1S/C25H32N4O5/c1-5-21(26-4)23(30)27-13-15-33-16-14-28-24(31)22-12-11-20(18(2)3)25(32)29(22)34-17-19-9-7-6-8-10-19/h5-12,26H,2,13-17H2,1,3-4H3,(H,27,30)(H,28,31)/b21-5-
InChIKeyNJWRJWBOHFJSKY-SQFVCTCFSA-N
MW468.55 g/mol
LogP1.50
Rot. Bonds13

About N-[2-[2-[[(Z)-2-(methylamino)but-2-enoyl]amino]ethoxy]ethyl]-6-oxo-1-phenylmethoxy-5-prop-1-en-2-ylpyridine-2-carboxamide

N-[2-[2-[[(Z)-2-(methylamino)but-2-enoyl]amino]ethoxy]ethyl]-6-oxo-1-phenylmethoxy-5-prop-1-en-2-ylpyridine-2-carboxamide (PubChem CID 163268814) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is N-[2-[2-[[(Z)-2-(methylamino)but-2-enoyl]amino]ethoxy]ethyl]-6-oxo-1-phenylmethoxy-5-prop-1-en-2-ylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[[(Z)-2-(methylamino)but-2-enoyl]amino]ethoxy]ethyl]-6-oxo-1-phenylmethoxy-5-prop-1-en-2-ylpyridine-2-carboxamide
PubChem CID163268814
Molecular FormulaC25H32N4O5
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC NameN-[2-[2-[[(Z)-2-(methylamino)but-2-enoyl]amino]ethoxy]ethyl]-6-oxo-1-phenylmethoxy-5-prop-1-en-2-ylpyridine-2-carboxamide
SMILESC=C(C)c1ccc(C(=O)NCCOCCNC(=O)/C(=C/C)NC)n(OCc2ccccc2)c1=O
InChIInChI=1S/C25H32N4O5/c1-5-21(26-4)23(30)27-13-15-33-16-14-28-24(31)22-12-11-20(18(2)3)25(32)29(22)34-17-19-9-7-6-8-10-19/h5-12,26H,2,13-17H2,1,3-4H3,(H,27,30)(H,28,31)/b21-5-
InChIKeyNJWRJWBOHFJSKY-SQFVCTCFSA-N
XLogP1.50
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[[2-[(5-methoxycarbonyl-6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-2-oxo-1-phenylmethoxypyridine-3-carboxylate
CID 135210575
1-methyl-N-[2-[2-[(1-methyl-2-oxo-3-phenylmethoxypyridine-4-carbonyl)amino]ethoxy]ethyl]-2-oxo-3-phenylmethoxypyridine-4-carboxamide
CID 10054072
2-N-methyl-5-N-[(3R,4S)-4-[[6-[3-[4-[methyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]butyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]propylcarbamoyl]-2-oxo-1-phenylmethoxypyridine-3-carbonyl]amino]oxolan-3-yl]-6-oxo-1-phenylmethoxypyridine-2,5-dicarboxamide
CID 155445612
tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220
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CID 47127496
acetic acid;phenylmethoxymethylbenzene
CID 175214238
1-N-[2-[2-[(1-benzyl-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl)amino]ethylamino]ethyl]-2,3-dihydroxy-4-N-[2-(2-methoxyethoxy)ethyl]benzene-1,4-dicarboxamide
CID 54681027
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CID 100552706
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CID 111965273
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CID 71865584

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[(Z)-2-(methylamino)but-2-enoyl]amino]ethoxy]ethyl]-6-oxo-1-phenylmethoxy-5-prop-1-en-2-ylpyridine-2-carboxamide?
The IUPAC name of N-[2-[2-[[(Z)-2-(methylamino)but-2-enoyl]amino]ethoxy]ethyl]-6-oxo-1-phenylmethoxy-5-prop-1-en-2-ylpyridine-2-carboxamide (CID 163268814) is N-[2-[2-[[(Z)-2-(methylamino)but-2-enoyl]amino]ethoxy]ethyl]-6-oxo-1-phenylmethoxy-5-prop-1-en-2-ylpyridine-2-carboxamide.
What is the SMILES notation for N-[2-[2-[[(Z)-2-(methylamino)but-2-enoyl]amino]ethoxy]ethyl]-6-oxo-1-phenylmethoxy-5-prop-1-en-2-ylpyridine-2-carboxamide?
The canonical SMILES for N-[2-[2-[[(Z)-2-(methylamino)but-2-enoyl]amino]ethoxy]ethyl]-6-oxo-1-phenylmethoxy-5-prop-1-en-2-ylpyridine-2-carboxamide is C=C(C)c1ccc(C(=O)NCCOCCNC(=O)/C(=C/C)NC)n(OCc2ccccc2)c1=O.
What is the InChIKey of N-[2-[2-[[(Z)-2-(methylamino)but-2-enoyl]amino]ethoxy]ethyl]-6-oxo-1-phenylmethoxy-5-prop-1-en-2-ylpyridine-2-carboxamide?
The InChIKey is NJWRJWBOHFJSKY-SQFVCTCFSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-5-21(26-4)23(30)27-13-15-33-16-14-28-24(31)22-12-11-20(18(2)3)25(32)29(22)34-17-19-9-7-6-8-10-19/h5-12,26H,2,13-17H2,1,3-4H3,(H,27,30)(H,28,31)/b21-5-.
What are the key properties of N-[2-[2-[[(Z)-2-(methylamino)but-2-enoyl]amino]ethoxy]ethyl]-6-oxo-1-phenylmethoxy-5-prop-1-en-2-ylpyridine-2-carboxamide?
N-[2-[2-[[(Z)-2-(methylamino)but-2-enoyl]amino]ethoxy]ethyl]-6-oxo-1-phenylmethoxy-5-prop-1-en-2-ylpyridine-2-carboxamide has a molecular weight of 468.55 g/mol, XLogP of 1.50, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[(Z)-2-(methylamino)but-2-enoyl]amino]ethoxy]ethyl]-6-oxo-1-phenylmethoxy-5-prop-1-en-2-ylpyridine-2-carboxamide is sourced from PubChem (CID 163268814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).