N-[[4-[(hexylamino)carbamoyl]phenyl]methyl]benzamide

C21H27N3O2 — CID 139558698

IUPACN-[[4-[(hexylamino)carbamoyl]phenyl]methyl]benzamide
SMILESCCCCCCNNC(=O)c1ccc(CNC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H27N3O2/c1-2-3-4-8-15-23-24-21(26)19-13-11-17(12-14-19)16-22-20(25)18-9-6-5-7-10-18/h5-7,9-14,23H,2-4,8,15-16H2,1H3,(H,22,25)(H,24,26)
InChIKeyBXHBEDYMTAULCE-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.43
Rot. Bonds10

About N-[[4-[(hexylamino)carbamoyl]phenyl]methyl]benzamide

N-[[4-[(hexylamino)carbamoyl]phenyl]methyl]benzamide (PubChem CID 139558698) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-[[4-[(hexylamino)carbamoyl]phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[[4-[(hexylamino)carbamoyl]phenyl]methyl]benzamide
PubChem CID139558698
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC NameN-[[4-[(hexylamino)carbamoyl]phenyl]methyl]benzamide
SMILESCCCCCCNNC(=O)c1ccc(CNC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H27N3O2/c1-2-3-4-8-15-23-24-21(26)19-13-11-17(12-14-19)16-22-20(25)18-9-6-5-7-10-18/h5-7,9-14,23H,2-4,8,15-16H2,1H3,(H,22,25)(H,24,26)
InChIKeyBXHBEDYMTAULCE-UHFFFAOYSA-N
XLogP3.43
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(hexylamino)carbamoyl]phenyl]methyl]benzamide?
The IUPAC name of N-[[4-[(hexylamino)carbamoyl]phenyl]methyl]benzamide (CID 139558698) is N-[[4-[(hexylamino)carbamoyl]phenyl]methyl]benzamide.
What is the SMILES notation for N-[[4-[(hexylamino)carbamoyl]phenyl]methyl]benzamide?
The canonical SMILES for N-[[4-[(hexylamino)carbamoyl]phenyl]methyl]benzamide is CCCCCCNNC(=O)c1ccc(CNC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[[4-[(hexylamino)carbamoyl]phenyl]methyl]benzamide?
The InChIKey is BXHBEDYMTAULCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-2-3-4-8-15-23-24-21(26)19-13-11-17(12-14-19)16-22-20(25)18-9-6-5-7-10-18/h5-7,9-14,23H,2-4,8,15-16H2,1H3,(H,22,25)(H,24,26).
What are the key properties of N-[[4-[(hexylamino)carbamoyl]phenyl]methyl]benzamide?
N-[[4-[(hexylamino)carbamoyl]phenyl]methyl]benzamide has a molecular weight of 353.47 g/mol, XLogP of 3.43, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(hexylamino)carbamoyl]phenyl]methyl]benzamide is sourced from PubChem (CID 139558698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).