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

C27H25ClN4O2 — CID 71538152

IUPACN-(3-chloro-4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide
SMILESCCn1c2ccccc2c2cc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc21
InChIInChI=1S/C27H25ClN4O2/c1-3-32-24-7-5-4-6-21(24)22-14-19(10-11-25(22)32)30-26(33)12-17(2)13-27(34)31-20-9-8-18(16-29)23(28)15-20/h4-11,14-15,17H,3,12-13H2,1-2H3,(H,30,33)(H,31,34)
InChIKeyREZIDSMJLKSTKW-UHFFFAOYSA-N
MW472.98 g/mol
LogP6.33
Rot. Bonds7

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

N-(3-chloro-4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide (PubChem CID 71538152) has the molecular formula C27H25ClN4O2 and a molecular weight of 472.98 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide
PubChem CID71538152
Molecular FormulaC27H25ClN4O2
Molecular Weight472.98 g/mol
Exact Mass472.17
IUPAC NameN-(3-chloro-4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide
SMILESCCn1c2ccccc2c2cc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc21
InChIInChI=1S/C27H25ClN4O2/c1-3-32-24-7-5-4-6-21(24)22-14-19(10-11-25(22)32)30-26(33)12-17(2)13-27(34)31-20-9-8-18(16-29)23(28)15-20/h4-11,14-15,17H,3,12-13H2,1-2H3,(H,30,33)(H,31,34)
InChIKeyREZIDSMJLKSTKW-UHFFFAOYSA-N
XLogP6.33
TPSA86.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.98
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide (CID 71538152) is N-(3-chloro-4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide is CCn1c2ccccc2c2cc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc21.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide?
The InChIKey is REZIDSMJLKSTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O2/c1-3-32-24-7-5-4-6-21(24)22-14-19(10-11-25(22)32)30-26(33)12-17(2)13-27(34)31-20-9-8-18(16-29)23(28)15-20/h4-11,14-15,17H,3,12-13H2,1-2H3,(H,30,33)(H,31,34).
What are the key properties of N-(3-chloro-4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide?
N-(3-chloro-4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide has a molecular weight of 472.98 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide is sourced from PubChem (CID 71538152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).