N-[3-(4-methyl-2-nitroanilino)propyl]pyrrolidine-2-carboxamide;hydrochloride

C15H23ClN4O3 — CID 119332467

IUPACN-[3-(4-methyl-2-nitroanilino)propyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCc1ccc(NCCCNC(=O)C2CCCN2)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C15H22N4O3.ClH/c1-11-5-6-12(14(10-11)19(21)22)16-8-3-9-18-15(20)13-4-2-7-17-13;/h5-6,10,13,16-17H,2-4,7-9H2,1H3,(H,18,20);1H
InChIKeyAXFLWEKJISFWRI-UHFFFAOYSA-N
MW342.83 g/mol
LogP2.00
Rot. Bonds7

About N-[3-(4-methyl-2-nitroanilino)propyl]pyrrolidine-2-carboxamide;hydrochloride

N-[3-(4-methyl-2-nitroanilino)propyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 119332467) has the molecular formula C15H23ClN4O3 and a molecular weight of 342.83 g/mol. Its IUPAC name is N-[3-(4-methyl-2-nitroanilino)propyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(4-methyl-2-nitroanilino)propyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID119332467
Molecular FormulaC15H23ClN4O3
Molecular Weight342.83 g/mol
Exact Mass342.15
IUPAC NameN-[3-(4-methyl-2-nitroanilino)propyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCc1ccc(NCCCNC(=O)C2CCCN2)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C15H22N4O3.ClH/c1-11-5-6-12(14(10-11)19(21)22)16-8-3-9-18-15(20)13-4-2-7-17-13;/h5-6,10,13,16-17H,2-4,7-9H2,1H3,(H,18,20);1H
InChIKeyAXFLWEKJISFWRI-UHFFFAOYSA-N
XLogP2.00
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 52.00
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

(2S,4S)-2-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]piperidine-4-carboxamide;hydrochloride
CID 120635257
(2S)-N-(4-methyl-2-nitrophenyl)piperidine-2-carboxamide
CID 104913031
3-amino-N-[3-(4-methyl-2-nitroanilino)propyl]cyclopentane-1-carboxamide;hydrochloride
CID 119799063
4-methyl-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
CID 104972924
2-amino-N-[3-(4-methyl-2-nitroanilino)propyl]pentanamide;hydrochloride
CID 119332475
(2S)-2-amino-4-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]pentanamide;hydrochloride
CID 119799103
2-amino-N-[3-(4-methyl-2-nitroanilino)propyl]-2-phenylacetamide;hydrochloride
CID 119332473
N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]pyrrolidine-2-carboxamide
CID 119317102
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
(2R)-N-(4-chloro-2-nitrophenyl)pyrrolidine-2-carboxamide
CID 104900585
N-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119280308
N-[3-(cyclopropylmethoxy)propyl]-4-methyl-2-nitroaniline
CID 103720881

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methyl-2-nitroanilino)propyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of N-[3-(4-methyl-2-nitroanilino)propyl]pyrrolidine-2-carboxamide;hydrochloride (CID 119332467) is N-[3-(4-methyl-2-nitroanilino)propyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-(4-methyl-2-nitroanilino)propyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for N-[3-(4-methyl-2-nitroanilino)propyl]pyrrolidine-2-carboxamide;hydrochloride is Cc1ccc(NCCCNC(=O)C2CCCN2)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of N-[3-(4-methyl-2-nitroanilino)propyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is AXFLWEKJISFWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3.ClH/c1-11-5-6-12(14(10-11)19(21)22)16-8-3-9-18-15(20)13-4-2-7-17-13;/h5-6,10,13,16-17H,2-4,7-9H2,1H3,(H,18,20);1H.
What are the key properties of N-[3-(4-methyl-2-nitroanilino)propyl]pyrrolidine-2-carboxamide;hydrochloride?
N-[3-(4-methyl-2-nitroanilino)propyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 342.83 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methyl-2-nitroanilino)propyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 119332467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).