N-benzhydryl-2-[(4-carbamimidoylphenyl)carbamoylamino]acetamide

C23H23N5O2 — CID 22713564

IUPACN-benzhydryl-2-[(4-carbamimidoylphenyl)carbamoylamino]acetamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)NCC(=O)NC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H23N5O2/c24-22(25)18-11-13-19(14-12-18)27-23(30)26-15-20(29)28-21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,21H,15H2,(H3,24,25)(H,28,29)(H2,26,27,30)
InChIKeyRRMBASFKPHAUAN-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.00
Rot. Bonds7

About N-benzhydryl-2-[(4-carbamimidoylphenyl)carbamoylamino]acetamide

N-benzhydryl-2-[(4-carbamimidoylphenyl)carbamoylamino]acetamide (PubChem CID 22713564) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-benzhydryl-2-[(4-carbamimidoylphenyl)carbamoylamino]acetamide.

Molecular Properties

Compound NameN-benzhydryl-2-[(4-carbamimidoylphenyl)carbamoylamino]acetamide
PubChem CID22713564
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC NameN-benzhydryl-2-[(4-carbamimidoylphenyl)carbamoylamino]acetamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)NCC(=O)NC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H23N5O2/c24-22(25)18-11-13-19(14-12-18)27-23(30)26-15-20(29)28-21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,21H,15H2,(H3,24,25)(H,28,29)(H2,26,27,30)
InChIKeyRRMBASFKPHAUAN-UHFFFAOYSA-N
XLogP3.00
TPSA120.10 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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-benzhydryl-2-[(4-carbamimidoylphenyl)carbamoylamino]acetamide?
The IUPAC name of N-benzhydryl-2-[(4-carbamimidoylphenyl)carbamoylamino]acetamide (CID 22713564) is N-benzhydryl-2-[(4-carbamimidoylphenyl)carbamoylamino]acetamide.
What is the SMILES notation for N-benzhydryl-2-[(4-carbamimidoylphenyl)carbamoylamino]acetamide?
The canonical SMILES for N-benzhydryl-2-[(4-carbamimidoylphenyl)carbamoylamino]acetamide is [H]/N=C(\N)c1ccc(NC(=O)NCC(=O)NC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-benzhydryl-2-[(4-carbamimidoylphenyl)carbamoylamino]acetamide?
The InChIKey is RRMBASFKPHAUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c24-22(25)18-11-13-19(14-12-18)27-23(30)26-15-20(29)28-21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,21H,15H2,(H3,24,25)(H,28,29)(H2,26,27,30).
What are the key properties of N-benzhydryl-2-[(4-carbamimidoylphenyl)carbamoylamino]acetamide?
N-benzhydryl-2-[(4-carbamimidoylphenyl)carbamoylamino]acetamide has a molecular weight of 401.47 g/mol, XLogP of 3.00, 7 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[(4-carbamimidoylphenyl)carbamoylamino]acetamide is sourced from PubChem (CID 22713564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).