N-[2-(cycloheptylamino)ethyl]-4-nitro-1H-pyrrole-2-carboxamide;hydrochloride

C14H23ClN4O3 — CID 119619170

IUPACN-[2-(cycloheptylamino)ethyl]-4-nitro-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCNC1CCCCCC1)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C14H22N4O3.ClH/c19-14(13-9-12(10-17-13)18(20)21)16-8-7-15-11-5-3-1-2-4-6-11;/h9-11,15,17H,1-8H2,(H,16,19);1H
InChIKeyZFGFFRHKBYLQPL-UHFFFAOYSA-N
MW330.82 g/mol
LogP2.39
Rot. Bonds6

About N-[2-(cycloheptylamino)ethyl]-4-nitro-1H-pyrrole-2-carboxamide;hydrochloride

N-[2-(cycloheptylamino)ethyl]-4-nitro-1H-pyrrole-2-carboxamide;hydrochloride (PubChem CID 119619170) has the molecular formula C14H23ClN4O3 and a molecular weight of 330.82 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)ethyl]-4-nitro-1H-pyrrole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)ethyl]-4-nitro-1H-pyrrole-2-carboxamide;hydrochloride
PubChem CID119619170
Molecular FormulaC14H23ClN4O3
Molecular Weight330.82 g/mol
Exact Mass330.15
IUPAC NameN-[2-(cycloheptylamino)ethyl]-4-nitro-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCNC1CCCCCC1)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C14H22N4O3.ClH/c19-14(13-9-12(10-17-13)18(20)21)16-8-7-15-11-5-3-1-2-4-6-11;/h9-11,15,17H,1-8H2,(H,16,19);1H
InChIKeyZFGFFRHKBYLQPL-UHFFFAOYSA-N
XLogP2.39
TPSA100.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride
CID 119621295
4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-1H-pyrrole-2-carboxamide
CID 104955047
N-[2-(cycloheptylamino)ethyl]-3-methyl-5-nitrobenzamide;hydrochloride
CID 119621424
4-nitro-N-(2-piperazin-1-ylethyl)-1H-pyrrole-2-carboxamide
CID 43600166
4-amino-N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride
CID 119621228
4-nitro-N-[(3R)-pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
CID 79689166
N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 91645413
N-[2-(cycloheptylamino)ethyl]-1H-pyrazole-4-carboxamide
CID 113283330
N-[3-(2-chloroethoxy)propyl]-4-nitro-1H-pyrrole-2-carboxamide
CID 114171349
2-methyl-4-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 80538660
4-nitro-N-(3-sulfamoylpropyl)-1H-pyrrole-2-carboxamide
CID 61131829
N-(2-methylpiperidin-4-yl)-4-nitro-1H-pyrrole-2-carboxamide;hydrochloride
CID 120598419

Frequently Asked Questions

What is the IUPAC name of N-[2-(cycloheptylamino)ethyl]-4-nitro-1H-pyrrole-2-carboxamide;hydrochloride?
The IUPAC name of N-[2-(cycloheptylamino)ethyl]-4-nitro-1H-pyrrole-2-carboxamide;hydrochloride (CID 119619170) is N-[2-(cycloheptylamino)ethyl]-4-nitro-1H-pyrrole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(cycloheptylamino)ethyl]-4-nitro-1H-pyrrole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(cycloheptylamino)ethyl]-4-nitro-1H-pyrrole-2-carboxamide;hydrochloride is Cl.O=C(NCCNC1CCCCCC1)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of N-[2-(cycloheptylamino)ethyl]-4-nitro-1H-pyrrole-2-carboxamide;hydrochloride?
The InChIKey is ZFGFFRHKBYLQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3.ClH/c19-14(13-9-12(10-17-13)18(20)21)16-8-7-15-11-5-3-1-2-4-6-11;/h9-11,15,17H,1-8H2,(H,16,19);1H.
What are the key properties of N-[2-(cycloheptylamino)ethyl]-4-nitro-1H-pyrrole-2-carboxamide;hydrochloride?
N-[2-(cycloheptylamino)ethyl]-4-nitro-1H-pyrrole-2-carboxamide;hydrochloride has a molecular weight of 330.82 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cycloheptylamino)ethyl]-4-nitro-1H-pyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119619170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).