N-(4-cyanophenyl)-3-methyl-N'-[9-(2-methylpropyl)-5,6,7,8-tetrahydrocarbazol-3-yl]pentanediamide

C29H34N4O2 — CID 86729737

IUPACN-(4-cyanophenyl)-3-methyl-N'-[9-(2-methylpropyl)-5,6,7,8-tetrahydrocarbazol-3-yl]pentanediamide
SMILESCC(C)Cn1c2c(c3cc(NC(=O)CC(C)CC(=O)Nc4ccc(C#N)cc4)ccc31)CCCC2
InChIInChI=1S/C29H34N4O2/c1-19(2)18-33-26-7-5-4-6-24(26)25-16-23(12-13-27(25)33)32-29(35)15-20(3)14-28(34)31-22-10-8-21(17-30)9-11-22/h8-13,16,19-20H,4-7,14-15,18H2,1-3H3,(H,31,34)(H,32,35)
InChIKeyCXIAYMCDBIRSDS-UHFFFAOYSA-N
MW470.62 g/mol
LogP6.04
Rot. Bonds8

About N-(4-cyanophenyl)-3-methyl-N'-[9-(2-methylpropyl)-5,6,7,8-tetrahydrocarbazol-3-yl]pentanediamide

N-(4-cyanophenyl)-3-methyl-N'-[9-(2-methylpropyl)-5,6,7,8-tetrahydrocarbazol-3-yl]pentanediamide (PubChem CID 86729737) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is N-(4-cyanophenyl)-3-methyl-N'-[9-(2-methylpropyl)-5,6,7,8-tetrahydrocarbazol-3-yl]pentanediamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-3-methyl-N'-[9-(2-methylpropyl)-5,6,7,8-tetrahydrocarbazol-3-yl]pentanediamide
PubChem CID86729737
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC NameN-(4-cyanophenyl)-3-methyl-N'-[9-(2-methylpropyl)-5,6,7,8-tetrahydrocarbazol-3-yl]pentanediamide
SMILESCC(C)Cn1c2c(c3cc(NC(=O)CC(C)CC(=O)Nc4ccc(C#N)cc4)ccc31)CCCC2
InChIInChI=1S/C29H34N4O2/c1-19(2)18-33-26-7-5-4-6-24(26)25-16-23(12-13-27(25)33)32-29(35)15-20(3)14-28(34)31-22-10-8-21(17-30)9-11-22/h8-13,16,19-20H,4-7,14-15,18H2,1-3H3,(H,31,34)(H,32,35)
InChIKeyCXIAYMCDBIRSDS-UHFFFAOYSA-N
XLogP6.04
TPSA86.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide
CID 86729719
[5-(4-cyanoanilino)-3-methyl-5-oxopentanoyl]-(9-ethylcarbazol-3-yl)-dimethylazanium
CID 90300539
4-amino-N-(4-cyanophenyl)-3-methylbutanamide
CID 81070999
N-(4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)butanediamide
CID 90300485
N-benzyl-N-(4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide
CID 90300497
N-(4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3,3-dimethylpentanediamide
CID 90300464
6-[4-cyano-3-(trifluoromethyl)phenyl]-N-(9-ethylcarbazol-3-yl)-3-methyl-5-oxohexanamide
CID 159935099
N-(4-cyanophenyl)-N'-propan-2-ylpropanediamide
CID 108940955
N,N'-bis(4-cyanophenyl)propanediamide
CID 108956949
N-[4-[2-(4-cyanophenoxy)acetyl]phenyl]-3-methylbutanamide
CID 7818621
N-(4-cyanophenyl)-2-piperidin-1-ylacetamide
CID 2697414
N-(3-chloro-4-cyanophenyl)-3-methyl-5-oxohexanamide
CID 144704139

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-3-methyl-N'-[9-(2-methylpropyl)-5,6,7,8-tetrahydrocarbazol-3-yl]pentanediamide?
The IUPAC name of N-(4-cyanophenyl)-3-methyl-N'-[9-(2-methylpropyl)-5,6,7,8-tetrahydrocarbazol-3-yl]pentanediamide (CID 86729737) is N-(4-cyanophenyl)-3-methyl-N'-[9-(2-methylpropyl)-5,6,7,8-tetrahydrocarbazol-3-yl]pentanediamide.
What is the SMILES notation for N-(4-cyanophenyl)-3-methyl-N'-[9-(2-methylpropyl)-5,6,7,8-tetrahydrocarbazol-3-yl]pentanediamide?
The canonical SMILES for N-(4-cyanophenyl)-3-methyl-N'-[9-(2-methylpropyl)-5,6,7,8-tetrahydrocarbazol-3-yl]pentanediamide is CC(C)Cn1c2c(c3cc(NC(=O)CC(C)CC(=O)Nc4ccc(C#N)cc4)ccc31)CCCC2.
What is the InChIKey of N-(4-cyanophenyl)-3-methyl-N'-[9-(2-methylpropyl)-5,6,7,8-tetrahydrocarbazol-3-yl]pentanediamide?
The InChIKey is CXIAYMCDBIRSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-19(2)18-33-26-7-5-4-6-24(26)25-16-23(12-13-27(25)33)32-29(35)15-20(3)14-28(34)31-22-10-8-21(17-30)9-11-22/h8-13,16,19-20H,4-7,14-15,18H2,1-3H3,(H,31,34)(H,32,35).
What are the key properties of N-(4-cyanophenyl)-3-methyl-N'-[9-(2-methylpropyl)-5,6,7,8-tetrahydrocarbazol-3-yl]pentanediamide?
N-(4-cyanophenyl)-3-methyl-N'-[9-(2-methylpropyl)-5,6,7,8-tetrahydrocarbazol-3-yl]pentanediamide has a molecular weight of 470.62 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-3-methyl-N'-[9-(2-methylpropyl)-5,6,7,8-tetrahydrocarbazol-3-yl]pentanediamide is sourced from PubChem (CID 86729737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).