N-[2-(2-nitroanilino)ethyl]-3-piperidin-3-ylbutanamide

C17H26N4O3 — CID 119692379

IUPACN-[2-(2-nitroanilino)ethyl]-3-piperidin-3-ylbutanamide
SMILESCC(CC(=O)NCCNc1ccccc1[N+](=O)[O-])C1CCCNC1
InChIInChI=1S/C17H26N4O3/c1-13(14-5-4-8-18-12-14)11-17(22)20-10-9-19-15-6-2-3-7-16(15)21(23)24/h2-3,6-7,13-14,18-19H,4-5,8-12H2,1H3,(H,20,22)
InChIKeyPCCDKIORHCRZBZ-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.15
Rot. Bonds8

About N-[2-(2-nitroanilino)ethyl]-3-piperidin-3-ylbutanamide

N-[2-(2-nitroanilino)ethyl]-3-piperidin-3-ylbutanamide (PubChem CID 119692379) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is N-[2-(2-nitroanilino)ethyl]-3-piperidin-3-ylbutanamide.

Molecular Properties

Compound NameN-[2-(2-nitroanilino)ethyl]-3-piperidin-3-ylbutanamide
PubChem CID119692379
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC NameN-[2-(2-nitroanilino)ethyl]-3-piperidin-3-ylbutanamide
SMILESCC(CC(=O)NCCNc1ccccc1[N+](=O)[O-])C1CCCNC1
InChIInChI=1S/C17H26N4O3/c1-13(14-5-4-8-18-12-14)11-17(22)20-10-9-19-15-6-2-3-7-16(15)21(23)24/h2-3,6-7,13-14,18-19H,4-5,8-12H2,1H3,(H,20,22)
InChIKeyPCCDKIORHCRZBZ-UHFFFAOYSA-N
XLogP2.15
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(2-nitrophenyl)-3-piperidin-3-ylbutanamide
CID 81048657
N-[(2-nitrophenyl)methyl]-3-piperidin-3-ylbutanamide
CID 119706778
N-(3,3-diphenylpropyl)-3-piperidin-3-ylbutanamide
CID 119675917
N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-piperidin-3-ylbutanamide
CID 119755122
2-(2-nitroanilino)-N-(2-piperidin-3-ylethyl)acetamide
CID 119557911
N-[2-(benzenesulfonamido)ethyl]-3-piperidin-3-ylbutanamide
CID 119704258
N-[2-(2-nitroanilino)ethyl]pyrrolidine-3-carboxamide
CID 119692403
N-[2-(2-methylpropanoylamino)ethyl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119687970
N-[2-(2-methylphenyl)ethyl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119688188
N-[2-(4-nitrophenyl)propan-2-yl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119814380
N-[2-(methanesulfonamido)phenyl]-3-piperidin-3-ylbutanamide
CID 119704023
N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-piperidin-3-ylbutanamide
CID 119704175

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-nitroanilino)ethyl]-3-piperidin-3-ylbutanamide?
The IUPAC name of N-[2-(2-nitroanilino)ethyl]-3-piperidin-3-ylbutanamide (CID 119692379) is N-[2-(2-nitroanilino)ethyl]-3-piperidin-3-ylbutanamide.
What is the SMILES notation for N-[2-(2-nitroanilino)ethyl]-3-piperidin-3-ylbutanamide?
The canonical SMILES for N-[2-(2-nitroanilino)ethyl]-3-piperidin-3-ylbutanamide is CC(CC(=O)NCCNc1ccccc1[N+](=O)[O-])C1CCCNC1.
What is the InChIKey of N-[2-(2-nitroanilino)ethyl]-3-piperidin-3-ylbutanamide?
The InChIKey is PCCDKIORHCRZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-13(14-5-4-8-18-12-14)11-17(22)20-10-9-19-15-6-2-3-7-16(15)21(23)24/h2-3,6-7,13-14,18-19H,4-5,8-12H2,1H3,(H,20,22).
What are the key properties of N-[2-(2-nitroanilino)ethyl]-3-piperidin-3-ylbutanamide?
N-[2-(2-nitroanilino)ethyl]-3-piperidin-3-ylbutanamide has a molecular weight of 334.42 g/mol, XLogP of 2.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-nitroanilino)ethyl]-3-piperidin-3-ylbutanamide is sourced from PubChem (CID 119692379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).