N,N-diethyl-4-[(3-nitrophenyl)-piperidin-4-ylmethyl]benzamide

C23H29N3O3 — CID 174378766

IUPACN,N-diethyl-4-[(3-nitrophenyl)-piperidin-4-ylmethyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(C(c2cccc([N+](=O)[O-])c2)C2CCNCC2)cc1
InChIInChI=1S/C23H29N3O3/c1-3-25(4-2)23(27)19-10-8-17(9-11-19)22(18-12-14-24-15-13-18)20-6-5-7-21(16-20)26(28)29/h5-11,16,18,22,24H,3-4,12-15H2,1-2H3
InChIKeyKZYLXNDKIXSBEK-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.21
Rot. Bonds7

About N,N-diethyl-4-[(3-nitrophenyl)-piperidin-4-ylmethyl]benzamide

N,N-diethyl-4-[(3-nitrophenyl)-piperidin-4-ylmethyl]benzamide (PubChem CID 174378766) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is N,N-diethyl-4-[(3-nitrophenyl)-piperidin-4-ylmethyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(3-nitrophenyl)-piperidin-4-ylmethyl]benzamide
PubChem CID174378766
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC NameN,N-diethyl-4-[(3-nitrophenyl)-piperidin-4-ylmethyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(C(c2cccc([N+](=O)[O-])c2)C2CCNCC2)cc1
InChIInChI=1S/C23H29N3O3/c1-3-25(4-2)23(27)19-10-8-17(9-11-19)22(18-12-14-24-15-13-18)20-6-5-7-21(16-20)26(28)29/h5-11,16,18,22,24H,3-4,12-15H2,1-2H3
InChIKeyKZYLXNDKIXSBEK-UHFFFAOYSA-N
XLogP4.21
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(R)-(3-nitrophenyl)-piperidin-4-ylmethanamine
CID 171314060
N,N-diethyl-4-[(3-nitrophenyl)methyl]benzamide
CID 142891853
N-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)ethanamine
CID 79708382
N-ethyl-N-[1-(3-nitrophenyl)ethyl]azetidin-3-amine
CID 66182931
2-(azetidin-3-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 116678603
N-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)propan-1-amine
CID 79698576
N-ethyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 55203806
N-ethyl-3-nitro-N-prop-2-enylbenzamide
CID 84558938
1-[1-(3-nitrophenyl)propyl]piperazine
CID 54914405
1-[(1R)-1-(3-nitrophenyl)propyl]piperazine
CID 93464473
3-nitro-N-propan-2-yl-N-pyrrolidin-3-ylbenzamide
CID 82177207
N-ethyl-4-nitro-N-propylbenzamide
CID 91720925

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(3-nitrophenyl)-piperidin-4-ylmethyl]benzamide?
The IUPAC name of N,N-diethyl-4-[(3-nitrophenyl)-piperidin-4-ylmethyl]benzamide (CID 174378766) is N,N-diethyl-4-[(3-nitrophenyl)-piperidin-4-ylmethyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[(3-nitrophenyl)-piperidin-4-ylmethyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[(3-nitrophenyl)-piperidin-4-ylmethyl]benzamide is CCN(CC)C(=O)c1ccc(C(c2cccc([N+](=O)[O-])c2)C2CCNCC2)cc1.
What is the InChIKey of N,N-diethyl-4-[(3-nitrophenyl)-piperidin-4-ylmethyl]benzamide?
The InChIKey is KZYLXNDKIXSBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-3-25(4-2)23(27)19-10-8-17(9-11-19)22(18-12-14-24-15-13-18)20-6-5-7-21(16-20)26(28)29/h5-11,16,18,22,24H,3-4,12-15H2,1-2H3.
What are the key properties of N,N-diethyl-4-[(3-nitrophenyl)-piperidin-4-ylmethyl]benzamide?
N,N-diethyl-4-[(3-nitrophenyl)-piperidin-4-ylmethyl]benzamide has a molecular weight of 395.50 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(3-nitrophenyl)-piperidin-4-ylmethyl]benzamide is sourced from PubChem (CID 174378766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).