N-(4-carbamimidoylphenyl)-N,2-dimethyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxamide

C27H29N5O2 — CID 22451856

IUPACN-(4-carbamimidoylphenyl)-N,2-dimethyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxamide
SMILES[H]/N=C(\N)c1ccc(N(C)C(=O)c2ccc3c(c2)NC(C)C(=O)N(CCc2ccccc2)C3)cc1
InChIInChI=1S/C27H29N5O2/c1-18-26(33)32(15-14-19-6-4-3-5-7-19)17-22-9-8-21(16-24(22)30-18)27(34)31(2)23-12-10-20(11-13-23)25(28)29/h3-13,16,18,30H,14-15,17H2,1-2H3,(H3,28,29)
InChIKeyIPLSMRGANVADJP-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.63
Rot. Bonds6

About N-(4-carbamimidoylphenyl)-N,2-dimethyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxamide

N-(4-carbamimidoylphenyl)-N,2-dimethyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxamide (PubChem CID 22451856) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-N,2-dimethyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxamide.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)-N,2-dimethyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxamide
PubChem CID22451856
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC NameN-(4-carbamimidoylphenyl)-N,2-dimethyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxamide
SMILES[H]/N=C(\N)c1ccc(N(C)C(=O)c2ccc3c(c2)NC(C)C(=O)N(CCc2ccccc2)C3)cc1
InChIInChI=1S/C27H29N5O2/c1-18-26(33)32(15-14-19-6-4-3-5-7-19)17-22-9-8-21(16-24(22)30-18)27(34)31(2)23-12-10-20(11-13-23)25(28)29/h3-13,16,18,30H,14-15,17H2,1-2H3,(H3,28,29)
InChIKeyIPLSMRGANVADJP-UHFFFAOYSA-N
XLogP3.63
TPSA102.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-N,2-dimethyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxamide?
The IUPAC name of N-(4-carbamimidoylphenyl)-N,2-dimethyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxamide (CID 22451856) is N-(4-carbamimidoylphenyl)-N,2-dimethyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxamide.
What is the SMILES notation for N-(4-carbamimidoylphenyl)-N,2-dimethyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxamide?
The canonical SMILES for N-(4-carbamimidoylphenyl)-N,2-dimethyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxamide is [H]/N=C(\N)c1ccc(N(C)C(=O)c2ccc3c(c2)NC(C)C(=O)N(CCc2ccccc2)C3)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)-N,2-dimethyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxamide?
The InChIKey is IPLSMRGANVADJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-18-26(33)32(15-14-19-6-4-3-5-7-19)17-22-9-8-21(16-24(22)30-18)27(34)31(2)23-12-10-20(11-13-23)25(28)29/h3-13,16,18,30H,14-15,17H2,1-2H3,(H3,28,29).
What are the key properties of N-(4-carbamimidoylphenyl)-N,2-dimethyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxamide?
N-(4-carbamimidoylphenyl)-N,2-dimethyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)-N,2-dimethyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxamide is sourced from PubChem (CID 22451856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).