N-[N-tert-butyl-N'-[2,3-diethyl-6-(4-fluorophenyl)cyclohept-3-en-1-yl]carbamimidoyl]-3-cyanobenzamide

C30H37FN4O — CID 123682487

IUPACN-[N-tert-butyl-N'-[2,3-diethyl-6-(4-fluorophenyl)cyclohept-3-en-1-yl]carbamimidoyl]-3-cyanobenzamide
SMILESCCC1=CCC(c2ccc(F)cc2)CC(/N=C(\NC(=O)c2cccc(C#N)c2)NC(C)(C)C)C1CC
InChIInChI=1S/C30H37FN4O/c1-6-21-11-12-23(22-13-15-25(31)16-14-22)18-27(26(21)7-2)33-29(35-30(3,4)5)34-28(36)24-10-8-9-20(17-24)19-32/h8-11,13-17,23,26-27H,6-7,12,18H2,1-5H3,(H2,33,34,35,36)
InChIKeyNSCCTWMSNGKBTN-UHFFFAOYSA-N
MW488.65 g/mol
LogP6.48
Rot. Bonds5

About N-[N-tert-butyl-N'-[2,3-diethyl-6-(4-fluorophenyl)cyclohept-3-en-1-yl]carbamimidoyl]-3-cyanobenzamide

N-[N-tert-butyl-N'-[2,3-diethyl-6-(4-fluorophenyl)cyclohept-3-en-1-yl]carbamimidoyl]-3-cyanobenzamide (PubChem CID 123682487) has the molecular formula C30H37FN4O and a molecular weight of 488.65 g/mol. Its IUPAC name is N-[N-tert-butyl-N'-[2,3-diethyl-6-(4-fluorophenyl)cyclohept-3-en-1-yl]carbamimidoyl]-3-cyanobenzamide.

Molecular Properties

Compound NameN-[N-tert-butyl-N'-[2,3-diethyl-6-(4-fluorophenyl)cyclohept-3-en-1-yl]carbamimidoyl]-3-cyanobenzamide
PubChem CID123682487
Molecular FormulaC30H37FN4O
Molecular Weight488.65 g/mol
Exact Mass488.30
IUPAC NameN-[N-tert-butyl-N'-[2,3-diethyl-6-(4-fluorophenyl)cyclohept-3-en-1-yl]carbamimidoyl]-3-cyanobenzamide
SMILESCCC1=CCC(c2ccc(F)cc2)CC(/N=C(\NC(=O)c2cccc(C#N)c2)NC(C)(C)C)C1CC
InChIInChI=1S/C30H37FN4O/c1-6-21-11-12-23(22-13-15-25(31)16-14-22)18-27(26(21)7-2)33-29(35-30(3,4)5)34-28(36)24-10-8-9-20(17-24)19-32/h8-11,13-17,23,26-27H,6-7,12,18H2,1-5H3,(H2,33,34,35,36)
InChIKeyNSCCTWMSNGKBTN-UHFFFAOYSA-N
XLogP6.48
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[N-tert-butyl-N'-[2,3-diethyl-6-(4-fluorophenyl)cyclohept-3-en-1-yl]carbamimidoyl]-3-cyanobenzamide 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

3-cyano-N-[N-[1,3-diamino-3-(4-fluorophenyl)propyl]-N'-(2,2-dimethylpropyl)carbamimidoyl]benzamide
CID 118376326
1-tert-butyl-3-[(3-cyanobenzoyl)amino]thiourea
CID 9425663
3-cyano-N-(3-ethylpent-1-yn-3-yl)benzamide
CID 18165823
3-cyano-N-(2-methylpentan-2-yl)benzamide
CID 49366750
3-[3-(4-fluorophenyl)-3-oxopropanoyl]benzonitrile
CID 67057138
N-(1-amino-2-cyclopropylpropan-2-yl)-3-cyanobenzamide
CID 113283477
3-cyano-N-[N-(4,4-difluorocyclohexyl)-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide
CID 146900187
3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide
CID 126625746
3-cyano-N-[3-(4-fluorophenyl)-3-hydroxypropyl]benzamide
CID 110665732
3-cyano-N-(2-oxopropyl)benzamide
CID 64997343
N-[N'-(2,2-dimethylpropyl)-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 118375761
N-(3-bromo-2,2-dimethylpropyl)-3-cyanobenzamide
CID 115364797

Frequently Asked Questions

What is the IUPAC name of N-[N-tert-butyl-N'-[2,3-diethyl-6-(4-fluorophenyl)cyclohept-3-en-1-yl]carbamimidoyl]-3-cyanobenzamide?
The IUPAC name of N-[N-tert-butyl-N'-[2,3-diethyl-6-(4-fluorophenyl)cyclohept-3-en-1-yl]carbamimidoyl]-3-cyanobenzamide (CID 123682487) is N-[N-tert-butyl-N'-[2,3-diethyl-6-(4-fluorophenyl)cyclohept-3-en-1-yl]carbamimidoyl]-3-cyanobenzamide.
What is the SMILES notation for N-[N-tert-butyl-N'-[2,3-diethyl-6-(4-fluorophenyl)cyclohept-3-en-1-yl]carbamimidoyl]-3-cyanobenzamide?
The canonical SMILES for N-[N-tert-butyl-N'-[2,3-diethyl-6-(4-fluorophenyl)cyclohept-3-en-1-yl]carbamimidoyl]-3-cyanobenzamide is CCC1=CCC(c2ccc(F)cc2)CC(/N=C(\NC(=O)c2cccc(C#N)c2)NC(C)(C)C)C1CC.
What is the InChIKey of N-[N-tert-butyl-N'-[2,3-diethyl-6-(4-fluorophenyl)cyclohept-3-en-1-yl]carbamimidoyl]-3-cyanobenzamide?
The InChIKey is NSCCTWMSNGKBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN4O/c1-6-21-11-12-23(22-13-15-25(31)16-14-22)18-27(26(21)7-2)33-29(35-30(3,4)5)34-28(36)24-10-8-9-20(17-24)19-32/h8-11,13-17,23,26-27H,6-7,12,18H2,1-5H3,(H2,33,34,35,36).
What are the key properties of N-[N-tert-butyl-N'-[2,3-diethyl-6-(4-fluorophenyl)cyclohept-3-en-1-yl]carbamimidoyl]-3-cyanobenzamide?
N-[N-tert-butyl-N'-[2,3-diethyl-6-(4-fluorophenyl)cyclohept-3-en-1-yl]carbamimidoyl]-3-cyanobenzamide has a molecular weight of 488.65 g/mol, XLogP of 6.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-tert-butyl-N'-[2,3-diethyl-6-(4-fluorophenyl)cyclohept-3-en-1-yl]carbamimidoyl]-3-cyanobenzamide is sourced from PubChem (CID 123682487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).