(3R)-3-(N,4-dimethylanilino)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide

C26H34N4O2 — CID 97308062

IUPAC(3R)-3-(N,4-dimethylanilino)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide
SMILESCc1ccc(N(C)[C@@H]2CCCN(C(=O)Nc3cccc(C)c3C(=O)N3CCCC3)C2)cc1
InChIInChI=1S/C26H34N4O2/c1-19-11-13-21(14-12-19)28(3)22-9-7-17-30(18-22)26(32)27-23-10-6-8-20(2)24(23)25(31)29-15-4-5-16-29/h6,8,10-14,22H,4-5,7,9,15-18H2,1-3H3,(H,27,32)/t22-/m1/s1
InChIKeyHLBZFDUYWIJEEF-JOCHJYFZSA-N
MW434.58 g/mol
LogP4.67
Rot. Bonds4

About (3R)-3-(N,4-dimethylanilino)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide

(3R)-3-(N,4-dimethylanilino)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide (PubChem CID 97308062) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is (3R)-3-(N,4-dimethylanilino)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-(N,4-dimethylanilino)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide
PubChem CID97308062
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Name(3R)-3-(N,4-dimethylanilino)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide
SMILESCc1ccc(N(C)[C@@H]2CCCN(C(=O)Nc3cccc(C)c3C(=O)N3CCCC3)C2)cc1
InChIInChI=1S/C26H34N4O2/c1-19-11-13-21(14-12-19)28(3)22-9-7-17-30(18-22)26(32)27-23-10-6-8-20(2)24(23)25(31)29-15-4-5-16-29/h6,8,10-14,22H,4-5,7,9,15-18H2,1-3H3,(H,27,32)/t22-/m1/s1
InChIKeyHLBZFDUYWIJEEF-JOCHJYFZSA-N
XLogP4.67
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-(2,4-difluorophenyl)-3-(N,4-dimethylanilino)piperidine-1-carboxamide
CID 97350787
4-benzoyl-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide
CID 112826100
N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 119285186
N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119715831
2-(cyclopropylmethoxy)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 51080949
2-iodo-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 55715681
4-amino-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzamide;hydrochloride
CID 119715803
ethyl (3S)-1-[(2,3-dimethylphenyl)carbamoyl]piperidine-3-carboxylate
CID 94172269
N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119715827
2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-6-methylbenzoic acid
CID 114679454
2-(1-hydroxycyclohexyl)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 111331876
3-amino-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 119715820

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(N,4-dimethylanilino)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of (3R)-3-(N,4-dimethylanilino)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide (CID 97308062) is (3R)-3-(N,4-dimethylanilino)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for (3R)-3-(N,4-dimethylanilino)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for (3R)-3-(N,4-dimethylanilino)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide is Cc1ccc(N(C)[C@@H]2CCCN(C(=O)Nc3cccc(C)c3C(=O)N3CCCC3)C2)cc1.
What is the InChIKey of (3R)-3-(N,4-dimethylanilino)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide?
The InChIKey is HLBZFDUYWIJEEF-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-19-11-13-21(14-12-19)28(3)22-9-7-17-30(18-22)26(32)27-23-10-6-8-20(2)24(23)25(31)29-15-4-5-16-29/h6,8,10-14,22H,4-5,7,9,15-18H2,1-3H3,(H,27,32)/t22-/m1/s1.
What are the key properties of (3R)-3-(N,4-dimethylanilino)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide?
(3R)-3-(N,4-dimethylanilino)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide has a molecular weight of 434.58 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(N,4-dimethylanilino)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 97308062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).