N-propan-2-yl-1-[[2-[3-(prop-2-enoylamino)phenyl]acetyl]amino]cyclohexane-1-carboxamide

C21H29N3O3 — CID 166421657

IUPACN-propan-2-yl-1-[[2-[3-(prop-2-enoylamino)phenyl]acetyl]amino]cyclohexane-1-carboxamide
SMILESC=CC(=O)Nc1cccc(CC(=O)NC2(C(=O)NC(C)C)CCCCC2)c1
InChIInChI=1S/C21H29N3O3/c1-4-18(25)23-17-10-8-9-16(13-17)14-19(26)24-21(11-6-5-7-12-21)20(27)22-15(2)3/h4,8-10,13,15H,1,5-7,11-12,14H2,2-3H3,(H,22,27)(H,23,25)(H,24,26)
InChIKeyQYIQNNTWTJXEDU-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.70
Rot. Bonds7

About N-propan-2-yl-1-[[2-[3-(prop-2-enoylamino)phenyl]acetyl]amino]cyclohexane-1-carboxamide

N-propan-2-yl-1-[[2-[3-(prop-2-enoylamino)phenyl]acetyl]amino]cyclohexane-1-carboxamide (PubChem CID 166421657) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is N-propan-2-yl-1-[[2-[3-(prop-2-enoylamino)phenyl]acetyl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-propan-2-yl-1-[[2-[3-(prop-2-enoylamino)phenyl]acetyl]amino]cyclohexane-1-carboxamide
PubChem CID166421657
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC NameN-propan-2-yl-1-[[2-[3-(prop-2-enoylamino)phenyl]acetyl]amino]cyclohexane-1-carboxamide
SMILESC=CC(=O)Nc1cccc(CC(=O)NC2(C(=O)NC(C)C)CCCCC2)c1
InChIInChI=1S/C21H29N3O3/c1-4-18(25)23-17-10-8-9-16(13-17)14-19(26)24-21(11-6-5-7-12-21)20(27)22-15(2)3/h4,8-10,13,15H,1,5-7,11-12,14H2,2-3H3,(H,22,27)(H,23,25)(H,24,26)
InChIKeyQYIQNNTWTJXEDU-UHFFFAOYSA-N
XLogP2.70
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-[4-(prop-2-enoylamino)phenyl]acetyl]amino]cyclopentane-1-carboxamide
CID 166421213
N-[3-[2-[[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421547
N-[4-[2-[1-(1-hydroxycyclohexyl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420251
1-[[2-[4-(prop-2-enoylamino)phenyl]acetyl]amino]cyclobutane-1-carboxamide
CID 166421359
N-[3-[2-[[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421664
N-[3-[2-[cyclopentyl(propyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420336
N-[3-[2-[[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421596
1-[[2-(3-fluorophenyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 43329516
1-cyano-N-(3-ethylphenyl)cyclohexane-1-carboxamide
CID 61458989
N-[3-[2-[2-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421790
N-[3-(cyclohexylsulfinylmethyl)phenyl]prop-2-enamide
CID 166405123
N-[3-[2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420345

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-1-[[2-[3-(prop-2-enoylamino)phenyl]acetyl]amino]cyclohexane-1-carboxamide?
The IUPAC name of N-propan-2-yl-1-[[2-[3-(prop-2-enoylamino)phenyl]acetyl]amino]cyclohexane-1-carboxamide (CID 166421657) is N-propan-2-yl-1-[[2-[3-(prop-2-enoylamino)phenyl]acetyl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-propan-2-yl-1-[[2-[3-(prop-2-enoylamino)phenyl]acetyl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for N-propan-2-yl-1-[[2-[3-(prop-2-enoylamino)phenyl]acetyl]amino]cyclohexane-1-carboxamide is C=CC(=O)Nc1cccc(CC(=O)NC2(C(=O)NC(C)C)CCCCC2)c1.
What is the InChIKey of N-propan-2-yl-1-[[2-[3-(prop-2-enoylamino)phenyl]acetyl]amino]cyclohexane-1-carboxamide?
The InChIKey is QYIQNNTWTJXEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-4-18(25)23-17-10-8-9-16(13-17)14-19(26)24-21(11-6-5-7-12-21)20(27)22-15(2)3/h4,8-10,13,15H,1,5-7,11-12,14H2,2-3H3,(H,22,27)(H,23,25)(H,24,26).
What are the key properties of N-propan-2-yl-1-[[2-[3-(prop-2-enoylamino)phenyl]acetyl]amino]cyclohexane-1-carboxamide?
N-propan-2-yl-1-[[2-[3-(prop-2-enoylamino)phenyl]acetyl]amino]cyclohexane-1-carboxamide has a molecular weight of 371.48 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-1-[[2-[3-(prop-2-enoylamino)phenyl]acetyl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 166421657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).