N-[(2R)-2-(ethylamino)propyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide;hydrochloride

C18H27ClN4O4 — CID 120654300

IUPACN-[(2R)-2-(ethylamino)propyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCCN[C@H](C)CNC(=O)C1CCCN1C(=O)c1ccc([N+](=O)[O-])c(C)c1.Cl
InChIInChI=1S/C18H26N4O4.ClH/c1-4-19-13(3)11-20-17(23)16-6-5-9-21(16)18(24)14-7-8-15(22(25)26)12(2)10-14;/h7-8,10,13,16,19H,4-6,9,11H2,1-3H3,(H,20,23);1H/t13-,16?;/m1./s1
InChIKeyFVHNQCOIKPHJPE-FMVIYNIGSA-N
MW398.89 g/mol
LogP2.04
Rot. Bonds7

About N-[(2R)-2-(ethylamino)propyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide;hydrochloride

N-[(2R)-2-(ethylamino)propyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 120654300) has the molecular formula C18H27ClN4O4 and a molecular weight of 398.89 g/mol. Its IUPAC name is N-[(2R)-2-(ethylamino)propyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(2R)-2-(ethylamino)propyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide;hydrochloride
PubChem CID120654300
Molecular FormulaC18H27ClN4O4
Molecular Weight398.89 g/mol
Exact Mass398.17
IUPAC NameN-[(2R)-2-(ethylamino)propyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCCN[C@H](C)CNC(=O)C1CCCN1C(=O)c1ccc([N+](=O)[O-])c(C)c1.Cl
InChIInChI=1S/C18H26N4O4.ClH/c1-4-19-13(3)11-20-17(23)16-6-5-9-21(16)18(24)14-7-8-15(22(25)26)12(2)10-14;/h7-8,10,13,16,19H,4-6,9,11H2,1-3H3,(H,20,23);1H/t13-,16?;/m1./s1
InChIKeyFVHNQCOIKPHJPE-FMVIYNIGSA-N
XLogP2.04
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 52.04
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'}

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Related Compounds

1-(4-bromobenzoyl)-N-[(2R)-2-(ethylamino)propyl]pyrrolidine-2-carboxamide
CID 120654985
N-(1-aminohexan-2-yl)-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide
CID 119667834
1-acetyl-N-[(2R)-2-(ethylamino)propyl]pyrrolidine-2-carboxamide;hydrochloride
CID 120653066
(2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide
CID 99088136
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3-methyl-4-nitrophenyl)methanone
CID 102679498
1-(3-methyl-4-nitrobenzoyl)-N-(2-methylpiperidin-3-yl)pyrrolidine-2-carboxamide
CID 120574093
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 103677808
(4S)-N-(cyclopropylmethyl)-3-(3-methyl-4-nitrobenzoyl)-1,3-thiazolidine-4-carboxamide
CID 95271806
[2-(chloromethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 116639277
[2-(bromomethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 116639624
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methyl-4-nitrobenzamide
CID 84926786
3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide
CID 120832355

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(ethylamino)propyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of N-[(2R)-2-(ethylamino)propyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide;hydrochloride (CID 120654300) is N-[(2R)-2-(ethylamino)propyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(2R)-2-(ethylamino)propyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(2R)-2-(ethylamino)propyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide;hydrochloride is CCN[C@H](C)CNC(=O)C1CCCN1C(=O)c1ccc([N+](=O)[O-])c(C)c1.Cl.
What is the InChIKey of N-[(2R)-2-(ethylamino)propyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is FVHNQCOIKPHJPE-FMVIYNIGSA-N. The full InChI is InChI=1S/C18H26N4O4.ClH/c1-4-19-13(3)11-20-17(23)16-6-5-9-21(16)18(24)14-7-8-15(22(25)26)12(2)10-14;/h7-8,10,13,16,19H,4-6,9,11H2,1-3H3,(H,20,23);1H/t13-,16?;/m1./s1.
What are the key properties of N-[(2R)-2-(ethylamino)propyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide;hydrochloride?
N-[(2R)-2-(ethylamino)propyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 398.89 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(ethylamino)propyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 120654300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).