(2S)-N-[4-[3-(4-aminophenyl)propylamino]phenyl]-1-methylpyrrolidine-2-carboxamide

C21H28N4O — CID 176904802

IUPAC(2S)-N-[4-[3-(4-aminophenyl)propylamino]phenyl]-1-methylpyrrolidine-2-carboxamide
SMILESCN1CCC[C@H]1C(=O)Nc1ccc(NCCCc2ccc(N)cc2)cc1
InChIInChI=1S/C21H28N4O/c1-25-15-3-5-20(25)21(26)24-19-12-10-18(11-13-19)23-14-2-4-16-6-8-17(22)9-7-16/h6-13,20,23H,2-5,14-15,22H2,1H3,(H,24,26)/t20-/m0/s1
InChIKeyQTEOWYCDWKGYOU-FQEVSTJZSA-N
MW352.48 g/mol
LogP3.35
Rot. Bonds7

About (2S)-N-[4-[3-(4-aminophenyl)propylamino]phenyl]-1-methylpyrrolidine-2-carboxamide

(2S)-N-[4-[3-(4-aminophenyl)propylamino]phenyl]-1-methylpyrrolidine-2-carboxamide (PubChem CID 176904802) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is (2S)-N-[4-[3-(4-aminophenyl)propylamino]phenyl]-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[3-(4-aminophenyl)propylamino]phenyl]-1-methylpyrrolidine-2-carboxamide
PubChem CID176904802
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name(2S)-N-[4-[3-(4-aminophenyl)propylamino]phenyl]-1-methylpyrrolidine-2-carboxamide
SMILESCN1CCC[C@H]1C(=O)Nc1ccc(NCCCc2ccc(N)cc2)cc1
InChIInChI=1S/C21H28N4O/c1-25-15-3-5-20(25)21(26)24-19-12-10-18(11-13-19)23-14-2-4-16-6-8-17(22)9-7-16/h6-13,20,23H,2-5,14-15,22H2,1H3,(H,24,26)/t20-/m0/s1
InChIKeyQTEOWYCDWKGYOU-FQEVSTJZSA-N
XLogP3.35
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 110856789
[4-[(1-methylpyrrolidine-2-carbonyl)amino]phenyl]methyl 2-methylpropanoate
CID 171546002
1-methyl-N-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 110860923
4-N-[4-(4-aminophenyl)butyl]benzene-1,4-diamine
CID 58212339
N-[4-(2-hydroxyethyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 61221418
(2R)-1-carbamimidoyl-N-(4-decylphenyl)pyrrolidine-2-carboxamide
CID 118734406
(2S)-1-methyl-N-[3-(3-methylphenyl)propyl]pyrrolidine-2-carboxamide
CID 131942484
1-methyl-N-[3-(pyridin-3-ylamino)propyl]azepane-2-carboxamide
CID 72889342
(2S)-N-[(4-bromophenyl)methyl]-1-methylpyrrolidine-2-carboxamide
CID 146358139
(2S)-N-(3-chloro-4-propoxyphenyl)-1-methylpyrrolidine-2-carboxamide
CID 131937126
N-[4-[(1-methylpyrrolidin-2-yl)methyl]phenyl]acetamide
CID 23452543
tert-butyl (2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 172641100

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[3-(4-aminophenyl)propylamino]phenyl]-1-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[3-(4-aminophenyl)propylamino]phenyl]-1-methylpyrrolidine-2-carboxamide (CID 176904802) is (2S)-N-[4-[3-(4-aminophenyl)propylamino]phenyl]-1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[3-(4-aminophenyl)propylamino]phenyl]-1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[3-(4-aminophenyl)propylamino]phenyl]-1-methylpyrrolidine-2-carboxamide is CN1CCC[C@H]1C(=O)Nc1ccc(NCCCc2ccc(N)cc2)cc1.
What is the InChIKey of (2S)-N-[4-[3-(4-aminophenyl)propylamino]phenyl]-1-methylpyrrolidine-2-carboxamide?
The InChIKey is QTEOWYCDWKGYOU-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H28N4O/c1-25-15-3-5-20(25)21(26)24-19-12-10-18(11-13-19)23-14-2-4-16-6-8-17(22)9-7-16/h6-13,20,23H,2-5,14-15,22H2,1H3,(H,24,26)/t20-/m0/s1.
What are the key properties of (2S)-N-[4-[3-(4-aminophenyl)propylamino]phenyl]-1-methylpyrrolidine-2-carboxamide?
(2S)-N-[4-[3-(4-aminophenyl)propylamino]phenyl]-1-methylpyrrolidine-2-carboxamide has a molecular weight of 352.48 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[3-(4-aminophenyl)propylamino]phenyl]-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 176904802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).