N-[[1-[4-(benzylamino)-3-nitrobenzoyl]piperidin-3-yl]methyl]acetamide

C22H26N4O4 — CID 86853932

IUPACN-[[1-[4-(benzylamino)-3-nitrobenzoyl]piperidin-3-yl]methyl]acetamide
SMILESCC(=O)NCC1CCCN(C(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C22H26N4O4/c1-16(27)23-14-18-8-5-11-25(15-18)22(28)19-9-10-20(21(12-19)26(29)30)24-13-17-6-3-2-4-7-17/h2-4,6-7,9-10,12,18,24H,5,8,11,13-15H2,1H3,(H,23,27)
InChIKeyWJPZHYQTZAMJEC-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.20
Rot. Bonds7

About N-[[1-[4-(benzylamino)-3-nitrobenzoyl]piperidin-3-yl]methyl]acetamide

N-[[1-[4-(benzylamino)-3-nitrobenzoyl]piperidin-3-yl]methyl]acetamide (PubChem CID 86853932) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is N-[[1-[4-(benzylamino)-3-nitrobenzoyl]piperidin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-[4-(benzylamino)-3-nitrobenzoyl]piperidin-3-yl]methyl]acetamide
PubChem CID86853932
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC NameN-[[1-[4-(benzylamino)-3-nitrobenzoyl]piperidin-3-yl]methyl]acetamide
SMILESCC(=O)NCC1CCCN(C(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C22H26N4O4/c1-16(27)23-14-18-8-5-11-25(15-18)22(28)19-9-10-20(21(12-19)26(29)30)24-13-17-6-3-2-4-7-17/h2-4,6-7,9-10,12,18,24H,5,8,11,13-15H2,1H3,(H,23,27)
InChIKeyWJPZHYQTZAMJEC-UHFFFAOYSA-N
XLogP3.20
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[1-[4-(benzylamino)-3-nitrobenzoyl]piperidin-3-yl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(benzylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119648005
[4-(benzylamino)-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 34281724
4-[4-(benzylamino)-3-nitrobenzoyl]morpholine-2-carboxylic acid
CID 119240010
[2-(aminomethyl)piperidin-1-yl]-[4-(benzylamino)-3-nitrophenyl]methanone
CID 119469455
[4-(benzylamino)-3-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 26534621
(3-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 119378626
[1-[4-(ethylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamic acid
CID 122702883
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405781
(4-ethyl-3-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398471
[4-(cyclopropylamino)-3-nitrophenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119539671
[2-(azepan-1-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405785
2-[4-[3-(acetamidomethyl)piperidine-1-carbonyl]phenoxy]acetic acid
CID 136552189

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(benzylamino)-3-nitrobenzoyl]piperidin-3-yl]methyl]acetamide?
The IUPAC name of N-[[1-[4-(benzylamino)-3-nitrobenzoyl]piperidin-3-yl]methyl]acetamide (CID 86853932) is N-[[1-[4-(benzylamino)-3-nitrobenzoyl]piperidin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-[4-(benzylamino)-3-nitrobenzoyl]piperidin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[1-[4-(benzylamino)-3-nitrobenzoyl]piperidin-3-yl]methyl]acetamide is CC(=O)NCC1CCCN(C(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)C1.
What is the InChIKey of N-[[1-[4-(benzylamino)-3-nitrobenzoyl]piperidin-3-yl]methyl]acetamide?
The InChIKey is WJPZHYQTZAMJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-16(27)23-14-18-8-5-11-25(15-18)22(28)19-9-10-20(21(12-19)26(29)30)24-13-17-6-3-2-4-7-17/h2-4,6-7,9-10,12,18,24H,5,8,11,13-15H2,1H3,(H,23,27).
What are the key properties of N-[[1-[4-(benzylamino)-3-nitrobenzoyl]piperidin-3-yl]methyl]acetamide?
N-[[1-[4-(benzylamino)-3-nitrobenzoyl]piperidin-3-yl]methyl]acetamide has a molecular weight of 410.47 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(benzylamino)-3-nitrobenzoyl]piperidin-3-yl]methyl]acetamide is sourced from PubChem (CID 86853932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).