N-[3-[2-[(2S)-3-(2-methylpropyl)aziridin-2-yl]ethyl]cyclobuta-1,3-dien-1-yl]-2-phenylcyclopropane-1-carboxamide

C22H28N2O — CID 174013824

IUPACN-[3-[2-[(2S)-3-(2-methylpropyl)aziridin-2-yl]ethyl]cyclobuta-1,3-dien-1-yl]-2-phenylcyclopropane-1-carboxamide
SMILESCC(C)CC1N[C@H]1CCC1=CC(NC(=O)C2CC2c2ccccc2)=C1
InChIInChI=1S/C22H28N2O/c1-14(2)10-21-20(24-21)9-8-15-11-17(12-15)23-22(25)19-13-18(19)16-6-4-3-5-7-16/h3-7,11-12,14,18-21,24H,8-10,13H2,1-2H3,(H,23,25)/t18?,19?,20-,21?/m0/s1
InChIKeyJXNZLGLMQMSODK-WVEVRRLPSA-N
MW336.48 g/mol
LogP3.90
Rot. Bonds8

About N-[3-[2-[(2S)-3-(2-methylpropyl)aziridin-2-yl]ethyl]cyclobuta-1,3-dien-1-yl]-2-phenylcyclopropane-1-carboxamide

N-[3-[2-[(2S)-3-(2-methylpropyl)aziridin-2-yl]ethyl]cyclobuta-1,3-dien-1-yl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 174013824) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is N-[3-[2-[(2S)-3-(2-methylpropyl)aziridin-2-yl]ethyl]cyclobuta-1,3-dien-1-yl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[(2S)-3-(2-methylpropyl)aziridin-2-yl]ethyl]cyclobuta-1,3-dien-1-yl]-2-phenylcyclopropane-1-carboxamide
PubChem CID174013824
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC NameN-[3-[2-[(2S)-3-(2-methylpropyl)aziridin-2-yl]ethyl]cyclobuta-1,3-dien-1-yl]-2-phenylcyclopropane-1-carboxamide
SMILESCC(C)CC1N[C@H]1CCC1=CC(NC(=O)C2CC2c2ccccc2)=C1
InChIInChI=1S/C22H28N2O/c1-14(2)10-21-20(24-21)9-8-15-11-17(12-15)23-22(25)19-13-18(19)16-6-4-3-5-7-16/h3-7,11-12,14,18-21,24H,8-10,13H2,1-2H3,(H,23,25)/t18?,19?,20-,21?/m0/s1
InChIKeyJXNZLGLMQMSODK-WVEVRRLPSA-N
XLogP3.90
TPSA51.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-[3-[2-[(2S)-3-(2-methylpropyl)aziridin-2-yl]ethyl]cyclobuta-1,3-dien-1-yl]-2-phenylcyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-phenyl-N-(4-phenylbutan-2-yl)cyclopropane-1-carboxamide
CID 4072324
cis-(1R,2S)-N-[4-[(2R)-butan-2-yl]phenyl]-2-phenylcyclopropane-1-carboxamide
CID 11902701
cis-(1R,2S)-N-(4-acetamidophenyl)-2-phenylcyclopropane-1-carboxamide
CID 7071046
N-(4-bromobutan-2-yl)-2-phenylcyclopropane-1-carboxamide
CID 83180682
cis-(1R,2S)-2-phenyl-N-[4-[4-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]cyclopropane-1-carboxamide
CID 93010782
N-methyl-2-[(2-phenylcyclopropanecarbonyl)amino]benzamide
CID 110606701
(1R)-2-phenyl-N-[(3S)-2,2,5,5-tetramethyl-4-oxohexan-3-yl]cyclopropane-1-carboxamide
CID 58363591
methyl 4-methyl-2-[(2-phenylcyclopropanecarbonyl)amino]pentanoate
CID 78971251
N-(1-chloro-4,4-dimethylpentan-3-yl)-2-phenylcyclopropane-1-carboxamide
CID 106355534
cis-(1S,2R)-N'-(2-chloroacetyl)-2-phenylcyclopropane-1-carbohydrazide
CID 689551
N-(4-acetylphenyl)-2-phenylcyclopropane-1-carboxamide
CID 4205798
N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-phenylcyclopropane-1-carboxamide
CID 86842455

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(2S)-3-(2-methylpropyl)aziridin-2-yl]ethyl]cyclobuta-1,3-dien-1-yl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of N-[3-[2-[(2S)-3-(2-methylpropyl)aziridin-2-yl]ethyl]cyclobuta-1,3-dien-1-yl]-2-phenylcyclopropane-1-carboxamide (CID 174013824) is N-[3-[2-[(2S)-3-(2-methylpropyl)aziridin-2-yl]ethyl]cyclobuta-1,3-dien-1-yl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-[2-[(2S)-3-(2-methylpropyl)aziridin-2-yl]ethyl]cyclobuta-1,3-dien-1-yl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for N-[3-[2-[(2S)-3-(2-methylpropyl)aziridin-2-yl]ethyl]cyclobuta-1,3-dien-1-yl]-2-phenylcyclopropane-1-carboxamide is CC(C)CC1N[C@H]1CCC1=CC(NC(=O)C2CC2c2ccccc2)=C1.
What is the InChIKey of N-[3-[2-[(2S)-3-(2-methylpropyl)aziridin-2-yl]ethyl]cyclobuta-1,3-dien-1-yl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is JXNZLGLMQMSODK-WVEVRRLPSA-N. The full InChI is InChI=1S/C22H28N2O/c1-14(2)10-21-20(24-21)9-8-15-11-17(12-15)23-22(25)19-13-18(19)16-6-4-3-5-7-16/h3-7,11-12,14,18-21,24H,8-10,13H2,1-2H3,(H,23,25)/t18?,19?,20-,21?/m0/s1.
What are the key properties of N-[3-[2-[(2S)-3-(2-methylpropyl)aziridin-2-yl]ethyl]cyclobuta-1,3-dien-1-yl]-2-phenylcyclopropane-1-carboxamide?
N-[3-[2-[(2S)-3-(2-methylpropyl)aziridin-2-yl]ethyl]cyclobuta-1,3-dien-1-yl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 336.48 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(2S)-3-(2-methylpropyl)aziridin-2-yl]ethyl]cyclobuta-1,3-dien-1-yl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 174013824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).