4-methyl-2-[[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methylamino]pentanoic acid

C19H30N4O4 — CID 122538916

IUPAC4-methyl-2-[[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methylamino]pentanoic acid
SMILESCC(C)CC(NCc1ccc(NC2CCN(C)CC2)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C19H30N4O4/c1-13(2)10-17(19(24)25)20-12-14-4-5-16(18(11-14)23(26)27)21-15-6-8-22(3)9-7-15/h4-5,11,13,15,17,20-21H,6-10,12H2,1-3H3,(H,24,25)
InChIKeyMNABLGFESLKTEI-UHFFFAOYSA-N
MW378.47 g/mol
LogP2.69
Rot. Bonds9

About 4-methyl-2-[[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methylamino]pentanoic acid

4-methyl-2-[[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methylamino]pentanoic acid (PubChem CID 122538916) has the molecular formula C19H30N4O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is 4-methyl-2-[[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methylamino]pentanoic acid
PubChem CID122538916
Molecular FormulaC19H30N4O4
Molecular Weight378.47 g/mol
Exact Mass378.23
IUPAC Name4-methyl-2-[[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methylamino]pentanoic acid
SMILESCC(C)CC(NCc1ccc(NC2CCN(C)CC2)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C19H30N4O4/c1-13(2)10-17(19(24)25)20-12-14-4-5-16(18(11-14)23(26)27)21-15-6-8-22(3)9-7-15/h4-5,11,13,15,17,20-21H,6-10,12H2,1-3H3,(H,24,25)
InChIKeyMNABLGFESLKTEI-UHFFFAOYSA-N
XLogP2.69
TPSA107.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylamino]pentanoic acid
CID 120510087
N-[4-(difluoromethyl)-2-nitrophenyl]-1-methylpiperidin-4-amine
CID 122157101
3-[(1-methylpiperidin-4-yl)amino]-4-nitrobenzoic acid
CID 82784640
4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 31098173
N-cyclopentyl-4-(2-methylpropyl)-2-nitroaniline
CID 123532833
tert-butyl N-[4-[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]cyclohexyl]carbamate
CID 126737357
4-methyl-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]pentanoic acid
CID 62095154
N-(4-ethoxy-2-nitrophenyl)-1-methylpiperidin-4-amine
CID 60780977
[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 9314973
N-(4-bromo-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 43225000
3-[4-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]phenyl]-2-methylpropanoic acid
CID 120541436
3-nitro-4-[(1-propylpiperidin-4-yl)amino]benzaldehyde
CID 78911630

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methylamino]pentanoic acid?
The IUPAC name of 4-methyl-2-[[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methylamino]pentanoic acid (CID 122538916) is 4-methyl-2-[[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methylamino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methylamino]pentanoic acid is CC(C)CC(NCc1ccc(NC2CCN(C)CC2)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 4-methyl-2-[[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methylamino]pentanoic acid?
The InChIKey is MNABLGFESLKTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O4/c1-13(2)10-17(19(24)25)20-12-14-4-5-16(18(11-14)23(26)27)21-15-6-8-22(3)9-7-15/h4-5,11,13,15,17,20-21H,6-10,12H2,1-3H3,(H,24,25).
What are the key properties of 4-methyl-2-[[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methylamino]pentanoic acid?
4-methyl-2-[[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methylamino]pentanoic acid has a molecular weight of 378.47 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methylamino]pentanoic acid is sourced from PubChem (CID 122538916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).