4-[[(4-carbamimidoylbenzoyl)amino]methyl]-N-(3,3-diphenylpropyl)piperidine-1-carboxamide

C30H35N5O2 — CID 10051587

IUPAC4-[[(4-carbamimidoylbenzoyl)amino]methyl]-N-(3,3-diphenylpropyl)piperidine-1-carboxamide
SMILES[H]/N=C(\N)c1ccc(C(=O)NCC2CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C30H35N5O2/c31-28(32)25-11-13-26(14-12-25)29(36)34-21-22-16-19-35(20-17-22)30(37)33-18-15-27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,22,27H,15-21H2,(H3,31,32)(H,33,37)(H,34,36)
InChIKeyPFFXQKXVYQGMMV-UHFFFAOYSA-N
MW497.64 g/mol
LogP4.34
Rot. Bonds9

About 4-[[(4-carbamimidoylbenzoyl)amino]methyl]-N-(3,3-diphenylpropyl)piperidine-1-carboxamide

4-[[(4-carbamimidoylbenzoyl)amino]methyl]-N-(3,3-diphenylpropyl)piperidine-1-carboxamide (PubChem CID 10051587) has the molecular formula C30H35N5O2 and a molecular weight of 497.64 g/mol. Its IUPAC name is 4-[[(4-carbamimidoylbenzoyl)amino]methyl]-N-(3,3-diphenylpropyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[(4-carbamimidoylbenzoyl)amino]methyl]-N-(3,3-diphenylpropyl)piperidine-1-carboxamide
PubChem CID10051587
Molecular FormulaC30H35N5O2
Molecular Weight497.64 g/mol
Exact Mass497.28
IUPAC Name4-[[(4-carbamimidoylbenzoyl)amino]methyl]-N-(3,3-diphenylpropyl)piperidine-1-carboxamide
SMILES[H]/N=C(\N)c1ccc(C(=O)NCC2CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C30H35N5O2/c31-28(32)25-11-13-26(14-12-25)29(36)34-21-22-16-19-35(20-17-22)30(37)33-18-15-27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,22,27H,15-21H2,(H3,31,32)(H,33,37)(H,34,36)
InChIKeyPFFXQKXVYQGMMV-UHFFFAOYSA-N
XLogP4.34
TPSA111.31 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.34
H-Bond Donors ≤ 54
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 4-[[(4-carbamimidoylbenzoyl)amino]methyl]-N-(3,3-diphenylpropyl)piperidine-1-carboxamide?
The IUPAC name of 4-[[(4-carbamimidoylbenzoyl)amino]methyl]-N-(3,3-diphenylpropyl)piperidine-1-carboxamide (CID 10051587) is 4-[[(4-carbamimidoylbenzoyl)amino]methyl]-N-(3,3-diphenylpropyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[[(4-carbamimidoylbenzoyl)amino]methyl]-N-(3,3-diphenylpropyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[[(4-carbamimidoylbenzoyl)amino]methyl]-N-(3,3-diphenylpropyl)piperidine-1-carboxamide is [H]/N=C(\N)c1ccc(C(=O)NCC2CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[(4-carbamimidoylbenzoyl)amino]methyl]-N-(3,3-diphenylpropyl)piperidine-1-carboxamide?
The InChIKey is PFFXQKXVYQGMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2/c31-28(32)25-11-13-26(14-12-25)29(36)34-21-22-16-19-35(20-17-22)30(37)33-18-15-27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,22,27H,15-21H2,(H3,31,32)(H,33,37)(H,34,36).
What are the key properties of 4-[[(4-carbamimidoylbenzoyl)amino]methyl]-N-(3,3-diphenylpropyl)piperidine-1-carboxamide?
4-[[(4-carbamimidoylbenzoyl)amino]methyl]-N-(3,3-diphenylpropyl)piperidine-1-carboxamide has a molecular weight of 497.64 g/mol, XLogP of 4.34, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-carbamimidoylbenzoyl)amino]methyl]-N-(3,3-diphenylpropyl)piperidine-1-carboxamide is sourced from PubChem (CID 10051587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).