1-[[2-[4-(prop-2-enoylamino)phenyl]acetyl]amino]cyclobutane-1-carboxamide

C16H19N3O3 — CID 166421359

IUPAC1-[[2-[4-(prop-2-enoylamino)phenyl]acetyl]amino]cyclobutane-1-carboxamide
SMILESC=CC(=O)Nc1ccc(CC(=O)NC2(C(N)=O)CCC2)cc1
InChIInChI=1S/C16H19N3O3/c1-2-13(20)18-12-6-4-11(5-7-12)10-14(21)19-16(15(17)22)8-3-9-16/h2,4-7H,1,3,8-10H2,(H2,17,22)(H,18,20)(H,19,21)
InChIKeyMQSSHUNTVCXJCV-UHFFFAOYSA-N
MW301.35 g/mol
LogP0.88
Rot. Bonds6

About 1-[[2-[4-(prop-2-enoylamino)phenyl]acetyl]amino]cyclobutane-1-carboxamide

1-[[2-[4-(prop-2-enoylamino)phenyl]acetyl]amino]cyclobutane-1-carboxamide (PubChem CID 166421359) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-[[2-[4-(prop-2-enoylamino)phenyl]acetyl]amino]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[[2-[4-(prop-2-enoylamino)phenyl]acetyl]amino]cyclobutane-1-carboxamide
PubChem CID166421359
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name1-[[2-[4-(prop-2-enoylamino)phenyl]acetyl]amino]cyclobutane-1-carboxamide
SMILESC=CC(=O)Nc1ccc(CC(=O)NC2(C(N)=O)CCC2)cc1
InChIInChI=1S/C16H19N3O3/c1-2-13(20)18-12-6-4-11(5-7-12)10-14(21)19-16(15(17)22)8-3-9-16/h2,4-7H,1,3,8-10H2,(H2,17,22)(H,18,20)(H,19,21)
InChIKeyMQSSHUNTVCXJCV-UHFFFAOYSA-N
XLogP0.88
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 50.88
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-propan-2-yl-1-[[2-[3-(prop-2-enoylamino)phenyl]acetyl]amino]cyclohexane-1-carboxamide
CID 166421657
N-[4-(aminomethyl)phenyl]prop-2-enamide
CID 82503451
N-[4-[2-[1-(1-hydroxycyclohexyl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420251
methyl 2-[4-(prop-2-enoylamino)phenyl]acetate
CID 14209754
N-[1-(1-hydroxycyclobutyl)ethyl]-3-[4-(prop-2-enoylamino)phenyl]propanamide
CID 166420370
N-[4-[2-[2-(cyclohexylcarbamoyl)hydrazinyl]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420235
N-[4-[2-[(4-methoxyoxan-4-yl)methylamino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420246
N-[4-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421188
1-[[2-(4-ethylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 119176767
2-(4-acetamidophenyl)-N-[1-(hydroxymethyl)cyclobutyl]acetamide
CID 115878692
N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]prop-2-enamide
CID 166406056

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-(prop-2-enoylamino)phenyl]acetyl]amino]cyclobutane-1-carboxamide?
The IUPAC name of 1-[[2-[4-(prop-2-enoylamino)phenyl]acetyl]amino]cyclobutane-1-carboxamide (CID 166421359) is 1-[[2-[4-(prop-2-enoylamino)phenyl]acetyl]amino]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-[[2-[4-(prop-2-enoylamino)phenyl]acetyl]amino]cyclobutane-1-carboxamide?
The canonical SMILES for 1-[[2-[4-(prop-2-enoylamino)phenyl]acetyl]amino]cyclobutane-1-carboxamide is C=CC(=O)Nc1ccc(CC(=O)NC2(C(N)=O)CCC2)cc1.
What is the InChIKey of 1-[[2-[4-(prop-2-enoylamino)phenyl]acetyl]amino]cyclobutane-1-carboxamide?
The InChIKey is MQSSHUNTVCXJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-2-13(20)18-12-6-4-11(5-7-12)10-14(21)19-16(15(17)22)8-3-9-16/h2,4-7H,1,3,8-10H2,(H2,17,22)(H,18,20)(H,19,21).
What are the key properties of 1-[[2-[4-(prop-2-enoylamino)phenyl]acetyl]amino]cyclobutane-1-carboxamide?
1-[[2-[4-(prop-2-enoylamino)phenyl]acetyl]amino]cyclobutane-1-carboxamide has a molecular weight of 301.35 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-(prop-2-enoylamino)phenyl]acetyl]amino]cyclobutane-1-carboxamide is sourced from PubChem (CID 166421359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).