1-[[3-[3-(2-nitroanilino)propanoylamino]phenyl]methyl]piperidine-4-carboxamide

C22H27N5O4 — CID 55767843

IUPAC1-[[3-[3-(2-nitroanilino)propanoylamino]phenyl]methyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(Cc2cccc(NC(=O)CCNc3ccccc3[N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H27N5O4/c23-22(29)17-9-12-26(13-10-17)15-16-4-3-5-18(14-16)25-21(28)8-11-24-19-6-1-2-7-20(19)27(30)31/h1-7,14,17,24H,8-13,15H2,(H2,23,29)(H,25,28)
InChIKeyUQMBKNMZUAWSOJ-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.73
Rot. Bonds9

About 1-[[3-[3-(2-nitroanilino)propanoylamino]phenyl]methyl]piperidine-4-carboxamide

1-[[3-[3-(2-nitroanilino)propanoylamino]phenyl]methyl]piperidine-4-carboxamide (PubChem CID 55767843) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 1-[[3-[3-(2-nitroanilino)propanoylamino]phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[3-[3-(2-nitroanilino)propanoylamino]phenyl]methyl]piperidine-4-carboxamide
PubChem CID55767843
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name1-[[3-[3-(2-nitroanilino)propanoylamino]phenyl]methyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(Cc2cccc(NC(=O)CCNc3ccccc3[N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H27N5O4/c23-22(29)17-9-12-26(13-10-17)15-16-4-3-5-18(14-16)25-21(28)8-11-24-19-6-1-2-7-20(19)27(30)31/h1-7,14,17,24H,8-13,15H2,(H2,23,29)(H,25,28)
InChIKeyUQMBKNMZUAWSOJ-UHFFFAOYSA-N
XLogP2.73
TPSA130.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.73
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

1-[2-(2-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 2919057
N-(3-bromophenyl)-3-(2-nitroanilino)propanamide
CID 16620730
1-[[3-[3-[(2-chloro-4-fluorobenzoyl)amino]propanoylamino]phenyl]methyl]piperidine-4-carboxamide
CID 55801497
1-[[3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide
CID 51956887
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(2-nitroanilino)propanamide
CID 24620463
1-[[3-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]methyl]piperidine-4-carboxamide
CID 55859277
1-[[3-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 119853121
N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 60755428
3-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide
CID 14762588
3-(2-nitroanilino)-N-[3-(1H-pyrazol-5-yl)phenyl]propanamide
CID 46412486
1-[[3-[4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoylamino]phenyl]methyl]piperidine-4-carboxamide
CID 55767875
1-[[3-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 119853105

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3-(2-nitroanilino)propanoylamino]phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[3-[3-(2-nitroanilino)propanoylamino]phenyl]methyl]piperidine-4-carboxamide (CID 55767843) is 1-[[3-[3-(2-nitroanilino)propanoylamino]phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[3-[3-(2-nitroanilino)propanoylamino]phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[3-[3-(2-nitroanilino)propanoylamino]phenyl]methyl]piperidine-4-carboxamide is NC(=O)C1CCN(Cc2cccc(NC(=O)CCNc3ccccc3[N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[[3-[3-(2-nitroanilino)propanoylamino]phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is UQMBKNMZUAWSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c23-22(29)17-9-12-26(13-10-17)15-16-4-3-5-18(14-16)25-21(28)8-11-24-19-6-1-2-7-20(19)27(30)31/h1-7,14,17,24H,8-13,15H2,(H2,23,29)(H,25,28).
What are the key properties of 1-[[3-[3-(2-nitroanilino)propanoylamino]phenyl]methyl]piperidine-4-carboxamide?
1-[[3-[3-(2-nitroanilino)propanoylamino]phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 2.73, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3-(2-nitroanilino)propanoylamino]phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 55767843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).