1-N,3-N-bis(2-pyrrolidin-1-ylphenyl)cyclohexane-1,3-dicarboxamide

C28H36N4O2 — CID 60596479

IUPAC1-N,3-N-bis(2-pyrrolidin-1-ylphenyl)cyclohexane-1,3-dicarboxamide
SMILESO=C(Nc1ccccc1N1CCCC1)C1CCCC(C(=O)Nc2ccccc2N2CCCC2)C1
InChIInChI=1S/C28H36N4O2/c33-27(29-23-12-1-3-14-25(23)31-16-5-6-17-31)21-10-9-11-22(20-21)28(34)30-24-13-2-4-15-26(24)32-18-7-8-19-32/h1-4,12-15,21-22H,5-11,16-20H2,(H,29,33)(H,30,34)
InChIKeyYTSDVPWENGUKJD-UHFFFAOYSA-N
MW460.62 g/mol
LogP5.27
Rot. Bonds6

About 1-N,3-N-bis(2-pyrrolidin-1-ylphenyl)cyclohexane-1,3-dicarboxamide

1-N,3-N-bis(2-pyrrolidin-1-ylphenyl)cyclohexane-1,3-dicarboxamide (PubChem CID 60596479) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is 1-N,3-N-bis(2-pyrrolidin-1-ylphenyl)cyclohexane-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(2-pyrrolidin-1-ylphenyl)cyclohexane-1,3-dicarboxamide
PubChem CID60596479
Molecular FormulaC28H36N4O2
Molecular Weight460.62 g/mol
Exact Mass460.28
IUPAC Name1-N,3-N-bis(2-pyrrolidin-1-ylphenyl)cyclohexane-1,3-dicarboxamide
SMILESO=C(Nc1ccccc1N1CCCC1)C1CCCC(C(=O)Nc2ccccc2N2CCCC2)C1
InChIInChI=1S/C28H36N4O2/c33-27(29-23-12-1-3-14-25(23)31-16-5-6-17-31)21-10-9-11-22(20-21)28(34)30-24-13-2-4-15-26(24)32-18-7-8-19-32/h1-4,12-15,21-22H,5-11,16-20H2,(H,29,33)(H,30,34)
InChIKeyYTSDVPWENGUKJD-UHFFFAOYSA-N
XLogP5.27
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-pyrrolidin-1-ylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120974434
1-[2-[(3-aminocyclohexanecarbonyl)amino]phenyl]piperidine-4-carboxamide
CID 119870587
1-[2-[(3-aminocyclohexanecarbonyl)amino]phenyl]piperidine-4-carboxamide;dihydrochloride
CID 119870586
trans-(1R,2R)-N-[2-(azepan-1-yl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 51931889
N-(2-piperidin-1-ylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 55557554
1-(benzenesulfonyl)-N-(2-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 46430810
N-(2-piperidin-1-ylphenyl)-1-propanoylpiperidine-3-carboxamide
CID 60529718
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]cyclohexanecarboxamide
CID 648152
1-(benzenesulfonyl)-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide
CID 24686797
(3S)-1-(2-chlorophenyl)-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 8832147
N-(5-fluoro-2-pyrrolidin-1-ylphenyl)cyclobutanecarboxamide
CID 113092391
(3S)-1-(furan-3-carbonyl)-N-(2-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 30806067

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(2-pyrrolidin-1-ylphenyl)cyclohexane-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis(2-pyrrolidin-1-ylphenyl)cyclohexane-1,3-dicarboxamide (CID 60596479) is 1-N,3-N-bis(2-pyrrolidin-1-ylphenyl)cyclohexane-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(2-pyrrolidin-1-ylphenyl)cyclohexane-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(2-pyrrolidin-1-ylphenyl)cyclohexane-1,3-dicarboxamide is O=C(Nc1ccccc1N1CCCC1)C1CCCC(C(=O)Nc2ccccc2N2CCCC2)C1.
What is the InChIKey of 1-N,3-N-bis(2-pyrrolidin-1-ylphenyl)cyclohexane-1,3-dicarboxamide?
The InChIKey is YTSDVPWENGUKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O2/c33-27(29-23-12-1-3-14-25(23)31-16-5-6-17-31)21-10-9-11-22(20-21)28(34)30-24-13-2-4-15-26(24)32-18-7-8-19-32/h1-4,12-15,21-22H,5-11,16-20H2,(H,29,33)(H,30,34).
What are the key properties of 1-N,3-N-bis(2-pyrrolidin-1-ylphenyl)cyclohexane-1,3-dicarboxamide?
1-N,3-N-bis(2-pyrrolidin-1-ylphenyl)cyclohexane-1,3-dicarboxamide has a molecular weight of 460.62 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(2-pyrrolidin-1-ylphenyl)cyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 60596479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).