N-(2-aminoethyl)-1-(2-amino-3-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride

C15H22ClN5O4 — CID 119480361

IUPACN-(2-aminoethyl)-1-(2-amino-3-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride
SMILESCl.NCCNC(=O)C1CCCN(C(=O)c2cccc([N+](=O)[O-])c2N)C1
InChIInChI=1S/C15H21N5O4.ClH/c16-6-7-18-14(21)10-3-2-8-19(9-10)15(22)11-4-1-5-12(13(11)17)20(23)24;/h1,4-5,10H,2-3,6-9,16-17H2,(H,18,21);1H
InChIKeyHHIHTJSFGSKYQN-UHFFFAOYSA-N
MW371.83 g/mol
LogP0.53
Rot. Bonds5

About N-(2-aminoethyl)-1-(2-amino-3-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride

N-(2-aminoethyl)-1-(2-amino-3-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride (PubChem CID 119480361) has the molecular formula C15H22ClN5O4 and a molecular weight of 371.83 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-(2-amino-3-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-(2-amino-3-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride
PubChem CID119480361
Molecular FormulaC15H22ClN5O4
Molecular Weight371.83 g/mol
Exact Mass371.14
IUPAC NameN-(2-aminoethyl)-1-(2-amino-3-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride
SMILESCl.NCCNC(=O)C1CCCN(C(=O)c2cccc([N+](=O)[O-])c2N)C1
InChIInChI=1S/C15H21N5O4.ClH/c16-6-7-18-14(21)10-3-2-8-19(9-10)15(22)11-4-1-5-12(13(11)17)20(23)24;/h1,4-5,10H,2-3,6-9,16-17H2,(H,18,21);1H
InChIKeyHHIHTJSFGSKYQN-UHFFFAOYSA-N
XLogP0.53
TPSA144.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-(2-aminoethyl)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119482085
N-(2-aminoethyl)-1-(5-methyl-2-nitrobenzoyl)piperidine-3-carboxamide
CID 119480572
N-(2-aminoethyl)-1-(2-methyl-5-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119479704
N-(2-aminoethyl)-1-(2-iodobenzoyl)piperidine-3-carboxamide
CID 63251979
[3-(aminomethyl)pyrrolidin-1-yl]-(2-amino-3-nitrophenyl)methanone
CID 119484634
N-hexyl-1-(2-nitrobenzoyl)piperidine-3-carboxamide
CID 60608535
N-(2-aminoethyl)-1-(2-methylpyridine-3-carbonyl)piperidine-3-carboxamide;dihydrochloride
CID 119480906
(2-amino-3-nitrophenyl)-(4-ethylazepan-1-yl)methanone
CID 115679111
N-(2-aminoethyl)-1-(2-benzylbenzoyl)piperidine-3-carboxamide
CID 119480881
N-(2-aminoethyl)-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-3-carboxamide;hydrochloride
CID 119479853
N-(2-aminoethyl)-1-[2-(cyclopropylmethoxy)benzoyl]piperidine-3-carboxamide;hydrochloride
CID 119481079
N-(2-aminoethyl)-1-(5-fluoro-3-methyl-2-nitrobenzoyl)piperidine-3-carboxamide
CID 119482021

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-(2-amino-3-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-1-(2-amino-3-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride (CID 119480361) is N-(2-aminoethyl)-1-(2-amino-3-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-1-(2-amino-3-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-1-(2-amino-3-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride is Cl.NCCNC(=O)C1CCCN(C(=O)c2cccc([N+](=O)[O-])c2N)C1.
What is the InChIKey of N-(2-aminoethyl)-1-(2-amino-3-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride?
The InChIKey is HHIHTJSFGSKYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O4.ClH/c16-6-7-18-14(21)10-3-2-8-19(9-10)15(22)11-4-1-5-12(13(11)17)20(23)24;/h1,4-5,10H,2-3,6-9,16-17H2,(H,18,21);1H.
What are the key properties of N-(2-aminoethyl)-1-(2-amino-3-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride?
N-(2-aminoethyl)-1-(2-amino-3-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride has a molecular weight of 371.83 g/mol, XLogP of 0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-(2-amino-3-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119480361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).