N-benzyl-N-(4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide

C34H32N4O2 — CID 90300497

IUPACN-benzyl-N-(4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide
SMILESCCn1c2ccccc2c2cc(NC(=O)CC(C)CC(=O)N(Cc3ccccc3)c3ccc(C#N)cc3)ccc21
InChIInChI=1S/C34H32N4O2/c1-3-37-31-12-8-7-11-29(31)30-21-27(15-18-32(30)37)36-33(39)19-24(2)20-34(40)38(23-26-9-5-4-6-10-26)28-16-13-25(22-35)14-17-28/h4-18,21,24H,3,19-20,23H2,1-2H3,(H,36,39)
InChIKeyUPBPKIYAYJMZMM-UHFFFAOYSA-N
MW528.66 g/mol
LogP7.27
Rot. Bonds9

About N-benzyl-N-(4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide

N-benzyl-N-(4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide (PubChem CID 90300497) has the molecular formula C34H32N4O2 and a molecular weight of 528.66 g/mol. Its IUPAC name is N-benzyl-N-(4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide.

Molecular Properties

Compound NameN-benzyl-N-(4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide
PubChem CID90300497
Molecular FormulaC34H32N4O2
Molecular Weight528.66 g/mol
Exact Mass528.25
IUPAC NameN-benzyl-N-(4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide
SMILESCCn1c2ccccc2c2cc(NC(=O)CC(C)CC(=O)N(Cc3ccccc3)c3ccc(C#N)cc3)ccc21
InChIInChI=1S/C34H32N4O2/c1-3-37-31-12-8-7-11-29(31)30-21-27(15-18-32(30)37)36-33(39)19-24(2)20-34(40)38(23-26-9-5-4-6-10-26)28-16-13-25(22-35)14-17-28/h4-18,21,24H,3,19-20,23H2,1-2H3,(H,36,39)
InChIKeyUPBPKIYAYJMZMM-UHFFFAOYSA-N
XLogP7.27
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide
CID 86729719
N-(4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)butanediamide
CID 90300485
[5-(4-cyanoanilino)-3-methyl-5-oxopentanoyl]-(9-ethylcarbazol-3-yl)-dimethylazanium
CID 90300539
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
2-[4-(4-cyanophenyl)phenoxy]-N-(9-ethylcarbazol-3-yl)acetamide
CID 3473107
N-(9-ethylcarbazol-3-yl)-N'-(2-methoxyethyl)-3-methylpentanediamide
CID 5018445
2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-(9-ethylcarbazol-3-yl)acetamide
CID 30129148
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] thiocyanate
CID 74655425
4-amino-N-(9-ethylcarbazol-3-yl)pentanamide
CID 120558708
N-(9-ethylcarbazol-3-yl)-3-methyl-N'-[(5-methylfuran-2-yl)methyl]pentanediamide
CID 4269823
1-[(9-ethylcarbazol-3-yl)methyl]-1-phenyl-3-(4-propan-2-ylphenyl)urea
CID 4212364

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide?
The IUPAC name of N-benzyl-N-(4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide (CID 90300497) is N-benzyl-N-(4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide.
What is the SMILES notation for N-benzyl-N-(4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide?
The canonical SMILES for N-benzyl-N-(4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide is CCn1c2ccccc2c2cc(NC(=O)CC(C)CC(=O)N(Cc3ccccc3)c3ccc(C#N)cc3)ccc21.
What is the InChIKey of N-benzyl-N-(4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide?
The InChIKey is UPBPKIYAYJMZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O2/c1-3-37-31-12-8-7-11-29(31)30-21-27(15-18-32(30)37)36-33(39)19-24(2)20-34(40)38(23-26-9-5-4-6-10-26)28-16-13-25(22-35)14-17-28/h4-18,21,24H,3,19-20,23H2,1-2H3,(H,36,39).
What are the key properties of N-benzyl-N-(4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide?
N-benzyl-N-(4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide has a molecular weight of 528.66 g/mol, XLogP of 7.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide is sourced from PubChem (CID 90300497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).