1-(3-methylphenyl)-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]methylimino]urea

C21H29N5O3 — CID 142010644

IUPAC1-(3-methylphenyl)-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]methylimino]urea
SMILESCc1cccc(NC(=O)/N=N/C[C@@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1
InChIInChI=1S/C21H29N5O3/c1-16-7-6-9-18(13-16)23-21(29)24-22-14-17-8-2-3-12-26(20(17)28)15-19(27)25-10-4-5-11-25/h6-7,9,13,17H,2-5,8,10-12,14-15H2,1H3,(H,23,29)/b24-22+/t17-/m0/s1
InChIKeyVOVIBGCCNFBTEG-LKWUNZDJSA-N
MW399.50 g/mol
LogP3.23
Rot. Bonds5

About 1-(3-methylphenyl)-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]methylimino]urea

1-(3-methylphenyl)-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]methylimino]urea (PubChem CID 142010644) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]methylimino]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]methylimino]urea
PubChem CID142010644
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name1-(3-methylphenyl)-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]methylimino]urea
SMILESCc1cccc(NC(=O)/N=N/C[C@@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1
InChIInChI=1S/C21H29N5O3/c1-16-7-6-9-18(13-16)23-21(29)24-22-14-17-8-2-3-12-26(20(17)28)15-19(27)25-10-4-5-11-25/h6-7,9,13,17H,2-5,8,10-12,14-15H2,1H3,(H,23,29)/b24-22+/t17-/m0/s1
InChIKeyVOVIBGCCNFBTEG-LKWUNZDJSA-N
XLogP3.23
TPSA94.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

3,5-difluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
CID 44577993
4-fluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
CID 44577991
N-[N-(3-methylphenyl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]furan-2-carboxamide
CID 20691342
1-cyano-3-(3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)azepan-3-yl]guanidine
CID 20690888
2-[(3S)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine
CID 154428196
1-cyano-2-[1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-3-(3-methylphenyl)guanidine
CID 20690899
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 34905400
1-(3-iodophenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 22945856
1-cyano-2-[1-[2-(2-methylaziridin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-3-(3-methylphenyl)guanidine
CID 20690894
1-(3-chloro-4-methylphenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 22945850
1-(4-benzylpiperazin-1-yl)-2-bromoethanone;2-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine
CID 158786312
1-(3-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111040229

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]methylimino]urea?
The IUPAC name of 1-(3-methylphenyl)-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]methylimino]urea (CID 142010644) is 1-(3-methylphenyl)-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]methylimino]urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]methylimino]urea?
The canonical SMILES for 1-(3-methylphenyl)-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]methylimino]urea is Cc1cccc(NC(=O)/N=N/C[C@@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]methylimino]urea?
The InChIKey is VOVIBGCCNFBTEG-LKWUNZDJSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-16-7-6-9-18(13-16)23-21(29)24-22-14-17-8-2-3-12-26(20(17)28)15-19(27)25-10-4-5-11-25/h6-7,9,13,17H,2-5,8,10-12,14-15H2,1H3,(H,23,29)/b24-22+/t17-/m0/s1.
What are the key properties of 1-(3-methylphenyl)-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]methylimino]urea?
1-(3-methylphenyl)-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]methylimino]urea has a molecular weight of 399.50 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]methylimino]urea is sourced from PubChem (CID 142010644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).