4-amino-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide

C22H28N4O3 — CID 60515981

IUPAC4-amino-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide
SMILESCC1CC(C)CN(Cc2ccc(CNC(=O)c3ccc(N)c([N+](=O)[O-])c3)cc2)C1
InChIInChI=1S/C22H28N4O3/c1-15-9-16(2)13-25(12-15)14-18-5-3-17(4-6-18)11-24-22(27)19-7-8-20(23)21(10-19)26(28)29/h3-8,10,15-16H,9,11-14,23H2,1-2H3,(H,24,27)
InChIKeySDJSIJUMPSNNTL-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.58
Rot. Bonds6

About 4-amino-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide

4-amino-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide (PubChem CID 60515981) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-amino-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide
PubChem CID60515981
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name4-amino-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide
SMILESCC1CC(C)CN(Cc2ccc(CNC(=O)c3ccc(N)c([N+](=O)[O-])c3)cc2)C1
InChIInChI=1S/C22H28N4O3/c1-15-9-16(2)13-25(12-15)14-18-5-3-17(4-6-18)11-24-22(27)19-7-8-20(23)21(10-19)26(28)29/h3-8,10,15-16H,9,11-14,23H2,1-2H3,(H,24,27)
InChIKeySDJSIJUMPSNNTL-UHFFFAOYSA-N
XLogP3.58
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 119848746
4-chloro-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide
CID 60515982
4-amino-N-[[4-(butanoylamino)phenyl]methyl]-3-nitrobenzamide
CID 55849464
N-[[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 51953699
4-(difluoromethylsulfonyl)-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 60515751
N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3,4,5-trimethoxybenzamide
CID 55742851
4-(cyclopropanecarbonylamino)-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 60515869
N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-nitrobenzamide
CID 51525429
4-amino-3-nitro-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 46511788
4-amino-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-nitrobenzamide
CID 25442066
N-[4-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]phenyl]furan-2-carboxamide
CID 55845140
4-amino-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-nitrobenzamide
CID 78810384

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide?
The IUPAC name of 4-amino-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide (CID 60515981) is 4-amino-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide is CC1CC(C)CN(Cc2ccc(CNC(=O)c3ccc(N)c([N+](=O)[O-])c3)cc2)C1.
What is the InChIKey of 4-amino-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide?
The InChIKey is SDJSIJUMPSNNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-15-9-16(2)13-25(12-15)14-18-5-3-17(4-6-18)11-24-22(27)19-7-8-20(23)21(10-19)26(28)29/h3-8,10,15-16H,9,11-14,23H2,1-2H3,(H,24,27).
What are the key properties of 4-amino-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide?
4-amino-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide has a molecular weight of 396.49 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 60515981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).