8-amino-N-[2-[[(5-formamido-5-oxopentan-2-yl)-formylamino]methyl]-3-methylphenyl]octanamide

C23H36N4O4 — CID 145256174

IUPAC8-amino-N-[2-[[(5-formamido-5-oxopentan-2-yl)-formylamino]methyl]-3-methylphenyl]octanamide
SMILESCc1cccc(NC(=O)CCCCCCCN)c1CN(C=O)C(C)CCC(=O)NC=O
InChIInChI=1S/C23H36N4O4/c1-18-9-8-10-21(26-23(31)11-6-4-3-5-7-14-24)20(18)15-27(17-29)19(2)12-13-22(30)25-16-28/h8-10,16-17,19H,3-7,11-15,24H2,1-2H3,(H,26,31)(H,25,28,30)
InChIKeyGJUZXGAOSZNLIC-UHFFFAOYSA-N
MW432.57 g/mol
LogP2.63
Rot. Bonds16

About 8-amino-N-[2-[[(5-formamido-5-oxopentan-2-yl)-formylamino]methyl]-3-methylphenyl]octanamide

8-amino-N-[2-[[(5-formamido-5-oxopentan-2-yl)-formylamino]methyl]-3-methylphenyl]octanamide (PubChem CID 145256174) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is 8-amino-N-[2-[[(5-formamido-5-oxopentan-2-yl)-formylamino]methyl]-3-methylphenyl]octanamide.

Molecular Properties

Compound Name8-amino-N-[2-[[(5-formamido-5-oxopentan-2-yl)-formylamino]methyl]-3-methylphenyl]octanamide
PubChem CID145256174
Molecular FormulaC23H36N4O4
Molecular Weight432.57 g/mol
Exact Mass432.27
IUPAC Name8-amino-N-[2-[[(5-formamido-5-oxopentan-2-yl)-formylamino]methyl]-3-methylphenyl]octanamide
SMILESCc1cccc(NC(=O)CCCCCCCN)c1CN(C=O)C(C)CCC(=O)NC=O
InChIInChI=1S/C23H36N4O4/c1-18-9-8-10-21(26-23(31)11-6-4-3-5-7-14-24)20(18)15-27(17-29)19(2)12-13-22(30)25-16-28/h8-10,16-17,19H,3-7,11-15,24H2,1-2H3,(H,26,31)(H,25,28,30)
InChIKeyGJUZXGAOSZNLIC-UHFFFAOYSA-N
XLogP2.63
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-amino-N-(2-methylphenyl)heptanamide;hydrochloride
CID 119670447
7-amino-N-(3-iodo-2-methylphenyl)heptanamide
CID 114257248
6-amino-N-(2-methylsulfanylphenyl)hexanamide
CID 43702694
6-amino-N-(3-chloro-2-methylphenyl)hexanamide
CID 24711595
7-amino-N-(2-propan-2-ylsulfanylphenyl)heptanamide
CID 119797982
N-(2,3-dimethylphenyl)dodecanamide
CID 4198682
7-amino-N-(2-propan-2-yloxyphenyl)heptanamide;hydrochloride
CID 119714847
7-amino-N-[2-methyl-3-(propylsulfonylamino)phenyl]heptanamide
CID 119745689
7-amino-N-[2-(difluoromethoxy)-6-methylphenyl]heptanamide
CID 119764624
6-amino-N-[2,6-di(propan-2-yl)phenyl]hexanamide
CID 22633579
5-amino-N-(2-hydroxy-3-methylphenyl)hexanamide
CID 82851221
6-amino-N-(2-methyl-4-propan-2-yloxyphenyl)hexanamide
CID 60926923

Frequently Asked Questions

What is the IUPAC name of 8-amino-N-[2-[[(5-formamido-5-oxopentan-2-yl)-formylamino]methyl]-3-methylphenyl]octanamide?
The IUPAC name of 8-amino-N-[2-[[(5-formamido-5-oxopentan-2-yl)-formylamino]methyl]-3-methylphenyl]octanamide (CID 145256174) is 8-amino-N-[2-[[(5-formamido-5-oxopentan-2-yl)-formylamino]methyl]-3-methylphenyl]octanamide.
What is the SMILES notation for 8-amino-N-[2-[[(5-formamido-5-oxopentan-2-yl)-formylamino]methyl]-3-methylphenyl]octanamide?
The canonical SMILES for 8-amino-N-[2-[[(5-formamido-5-oxopentan-2-yl)-formylamino]methyl]-3-methylphenyl]octanamide is Cc1cccc(NC(=O)CCCCCCCN)c1CN(C=O)C(C)CCC(=O)NC=O.
What is the InChIKey of 8-amino-N-[2-[[(5-formamido-5-oxopentan-2-yl)-formylamino]methyl]-3-methylphenyl]octanamide?
The InChIKey is GJUZXGAOSZNLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4/c1-18-9-8-10-21(26-23(31)11-6-4-3-5-7-14-24)20(18)15-27(17-29)19(2)12-13-22(30)25-16-28/h8-10,16-17,19H,3-7,11-15,24H2,1-2H3,(H,26,31)(H,25,28,30).
What are the key properties of 8-amino-N-[2-[[(5-formamido-5-oxopentan-2-yl)-formylamino]methyl]-3-methylphenyl]octanamide?
8-amino-N-[2-[[(5-formamido-5-oxopentan-2-yl)-formylamino]methyl]-3-methylphenyl]octanamide has a molecular weight of 432.57 g/mol, XLogP of 2.63, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-N-[2-[[(5-formamido-5-oxopentan-2-yl)-formylamino]methyl]-3-methylphenyl]octanamide is sourced from PubChem (CID 145256174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).