(3S)-3-acetamido-N-[2-amino-5-(cyclohexen-1-yl)phenyl]pyrrolidine-1-carboxamide

C19H26N4O2 — CID 89183175

IUPAC(3S)-3-acetamido-N-[2-amino-5-(cyclohexen-1-yl)phenyl]pyrrolidine-1-carboxamide
SMILESCC(=O)N[C@H]1CCN(C(=O)Nc2cc(C3=CCCCC3)ccc2N)C1
InChIInChI=1S/C19H26N4O2/c1-13(24)21-16-9-10-23(12-16)19(25)22-18-11-15(7-8-17(18)20)14-5-3-2-4-6-14/h5,7-8,11,16H,2-4,6,9-10,12,20H2,1H3,(H,21,24)(H,22,25)/t16-/m0/s1
InChIKeyYLTSHRIOWGPEAZ-INIZCTEOSA-N
MW342.44 g/mol
LogP2.97
Rot. Bonds3

About (3S)-3-acetamido-N-[2-amino-5-(cyclohexen-1-yl)phenyl]pyrrolidine-1-carboxamide

(3S)-3-acetamido-N-[2-amino-5-(cyclohexen-1-yl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 89183175) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is (3S)-3-acetamido-N-[2-amino-5-(cyclohexen-1-yl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-acetamido-N-[2-amino-5-(cyclohexen-1-yl)phenyl]pyrrolidine-1-carboxamide
PubChem CID89183175
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name(3S)-3-acetamido-N-[2-amino-5-(cyclohexen-1-yl)phenyl]pyrrolidine-1-carboxamide
SMILESCC(=O)N[C@H]1CCN(C(=O)Nc2cc(C3=CCCCC3)ccc2N)C1
InChIInChI=1S/C19H26N4O2/c1-13(24)21-16-9-10-23(12-16)19(25)22-18-11-15(7-8-17(18)20)14-5-3-2-4-6-14/h5,7-8,11,16H,2-4,6,9-10,12,20H2,1H3,(H,21,24)(H,22,25)/t16-/m0/s1
InChIKeyYLTSHRIOWGPEAZ-INIZCTEOSA-N
XLogP2.97
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-amino-5-(cyclohexen-1-yl)phenyl]-1-methyl-2-oxopiperidine-4-carboxamide
CID 89183110
1-[4-[3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]ethanone
CID 141166525
3-[2-amino-5-(cyclopenten-1-yl)phenyl]-1-methyl-1-propylurea
CID 86712527
3-acetamido-N-(2-fluorophenyl)piperidine-1-carboxamide
CID 47258071
N-(2-amino-5-methylphenyl)pyrrolidine-1-carboxamide
CID 112557540
4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
CID 69100695
4-[[(3S)-3-acetamidopyrrolidin-1-yl]methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
CID 25068817
2-amino-N-[(3R)-1-[4-(cyclohexen-1-yl)benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 142325318
3-amino-N-(2-amino-5-thiophen-2-ylphenyl)pyrrolidine-1-carboxamide
CID 89158009
3-acetamido-N-(2-propylsulfanylphenyl)pyrrolidine-1-carboxamide
CID 72885788
N-(1-acetylpyrrolidin-3-yl)acetamide
CID 21285269
N-(2-amino-5-chlorophenyl)-4-methylpiperidine-1-carboxamide
CID 79152139

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-N-[2-amino-5-(cyclohexen-1-yl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-acetamido-N-[2-amino-5-(cyclohexen-1-yl)phenyl]pyrrolidine-1-carboxamide (CID 89183175) is (3S)-3-acetamido-N-[2-amino-5-(cyclohexen-1-yl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-acetamido-N-[2-amino-5-(cyclohexen-1-yl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-acetamido-N-[2-amino-5-(cyclohexen-1-yl)phenyl]pyrrolidine-1-carboxamide is CC(=O)N[C@H]1CCN(C(=O)Nc2cc(C3=CCCCC3)ccc2N)C1.
What is the InChIKey of (3S)-3-acetamido-N-[2-amino-5-(cyclohexen-1-yl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is YLTSHRIOWGPEAZ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-13(24)21-16-9-10-23(12-16)19(25)22-18-11-15(7-8-17(18)20)14-5-3-2-4-6-14/h5,7-8,11,16H,2-4,6,9-10,12,20H2,1H3,(H,21,24)(H,22,25)/t16-/m0/s1.
What are the key properties of (3S)-3-acetamido-N-[2-amino-5-(cyclohexen-1-yl)phenyl]pyrrolidine-1-carboxamide?
(3S)-3-acetamido-N-[2-amino-5-(cyclohexen-1-yl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 342.44 g/mol, XLogP of 2.97, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-N-[2-amino-5-(cyclohexen-1-yl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 89183175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).