N-[4-[3-(cyclohexylamino)pyrrolidin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide

C27H37N3O2 — CID 21105605

IUPACN-[4-[3-(cyclohexylamino)pyrrolidin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)Nc2ccc(N3CCC(NC4CCCCC4)C3)cc2)cc1
InChIInChI=1S/C27H37N3O2/c1-20(2)19-32-26-14-8-21(9-15-26)27(31)29-23-10-12-25(13-11-23)30-17-16-24(18-30)28-22-6-4-3-5-7-22/h8-15,20,22,24,28H,3-7,16-19H2,1-2H3,(H,29,31)
InChIKeyMNMBRKUUWPFQNQ-UHFFFAOYSA-N
MW435.61 g/mol
LogP5.47
Rot. Bonds8

About N-[4-[3-(cyclohexylamino)pyrrolidin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide

N-[4-[3-(cyclohexylamino)pyrrolidin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide (PubChem CID 21105605) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is N-[4-[3-(cyclohexylamino)pyrrolidin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[4-[3-(cyclohexylamino)pyrrolidin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide
PubChem CID21105605
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC NameN-[4-[3-(cyclohexylamino)pyrrolidin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)Nc2ccc(N3CCC(NC4CCCCC4)C3)cc2)cc1
InChIInChI=1S/C27H37N3O2/c1-20(2)19-32-26-14-8-21(9-15-26)27(31)29-23-10-12-25(13-11-23)30-17-16-24(18-30)28-22-6-4-3-5-7-22/h8-15,20,22,24,28H,3-7,16-19H2,1-2H3,(H,29,31)
InChIKeyMNMBRKUUWPFQNQ-UHFFFAOYSA-N
XLogP5.47
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-(2-methylpropoxy)-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrrolidin-1-yl]phenyl]benzamide
CID 58866597
N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 22778353
4-(cyclohexylmethoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867737
4-ethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559078
3-(2-methylpropoxy)-N-(4-piperidin-1-ylphenyl)benzamide
CID 7491837
N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2-methylpropoxy)benzamide
CID 21229720
[4-[3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidin-1-yl]anilino]-[4-(2-methylpropoxy)phenyl]methanol
CID 142931750
N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-4-(2-methylpropoxy)benzamide
CID 108737738
4-[[4-(2-methylpropoxy)benzoyl]amino]benzamide
CID 2994766
4-butan-2-yloxy-N-[4-(2-methylpropoxy)phenyl]benzamide
CID 17141312
N-butan-2-yl-4-[[4-(2-methylpropoxy)benzoyl]amino]benzamide
CID 17201290
4-(2-methylpropoxy)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 2977035

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(cyclohexylamino)pyrrolidin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide?
The IUPAC name of N-[4-[3-(cyclohexylamino)pyrrolidin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide (CID 21105605) is N-[4-[3-(cyclohexylamino)pyrrolidin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[4-[3-(cyclohexylamino)pyrrolidin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[4-[3-(cyclohexylamino)pyrrolidin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide is CC(C)COc1ccc(C(=O)Nc2ccc(N3CCC(NC4CCCCC4)C3)cc2)cc1.
What is the InChIKey of N-[4-[3-(cyclohexylamino)pyrrolidin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide?
The InChIKey is MNMBRKUUWPFQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-20(2)19-32-26-14-8-21(9-15-26)27(31)29-23-10-12-25(13-11-23)30-17-16-24(18-30)28-22-6-4-3-5-7-22/h8-15,20,22,24,28H,3-7,16-19H2,1-2H3,(H,29,31).
What are the key properties of N-[4-[3-(cyclohexylamino)pyrrolidin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide?
N-[4-[3-(cyclohexylamino)pyrrolidin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide has a molecular weight of 435.61 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(cyclohexylamino)pyrrolidin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 21105605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).