N-[1-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butyl]-9-methylcarbazole-3-carboxamide

C29H33ClN4O — CID 70222327

IUPACN-[1-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butyl]-9-methylcarbazole-3-carboxamide
SMILESCCCC(NC(=O)c1ccc2c(c1)c1ccccc1n2C)N1CCN(c2cccc(C)c2Cl)CC1
InChIInChI=1S/C29H33ClN4O/c1-4-8-27(34-17-15-33(16-18-34)26-12-7-9-20(2)28(26)30)31-29(35)21-13-14-25-23(19-21)22-10-5-6-11-24(22)32(25)3/h5-7,9-14,19,27H,4,8,15-18H2,1-3H3,(H,31,35)
InChIKeyKNJRYAOVSFKRLN-UHFFFAOYSA-N
MW489.06 g/mol
LogP5.97
Rot. Bonds6

About N-[1-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butyl]-9-methylcarbazole-3-carboxamide

N-[1-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butyl]-9-methylcarbazole-3-carboxamide (PubChem CID 70222327) has the molecular formula C29H33ClN4O and a molecular weight of 489.06 g/mol. Its IUPAC name is N-[1-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butyl]-9-methylcarbazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butyl]-9-methylcarbazole-3-carboxamide
PubChem CID70222327
Molecular FormulaC29H33ClN4O
Molecular Weight489.06 g/mol
Exact Mass488.23
IUPAC NameN-[1-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butyl]-9-methylcarbazole-3-carboxamide
SMILESCCCC(NC(=O)c1ccc2c(c1)c1ccccc1n2C)N1CCN(c2cccc(C)c2Cl)CC1
InChIInChI=1S/C29H33ClN4O/c1-4-8-27(34-17-15-33(16-18-34)26-12-7-9-20(2)28(26)30)31-29(35)21-13-14-25-23(19-21)22-10-5-6-11-24(22)32(25)3/h5-7,9-14,19,27H,4,8,15-18H2,1-3H3,(H,31,35)
InChIKeyKNJRYAOVSFKRLN-UHFFFAOYSA-N
XLogP5.97
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.06
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butyl]-9-methylcarbazole-3-carboxamide?
The IUPAC name of N-[1-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butyl]-9-methylcarbazole-3-carboxamide (CID 70222327) is N-[1-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butyl]-9-methylcarbazole-3-carboxamide.
What is the SMILES notation for N-[1-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butyl]-9-methylcarbazole-3-carboxamide?
The canonical SMILES for N-[1-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butyl]-9-methylcarbazole-3-carboxamide is CCCC(NC(=O)c1ccc2c(c1)c1ccccc1n2C)N1CCN(c2cccc(C)c2Cl)CC1.
What is the InChIKey of N-[1-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butyl]-9-methylcarbazole-3-carboxamide?
The InChIKey is KNJRYAOVSFKRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O/c1-4-8-27(34-17-15-33(16-18-34)26-12-7-9-20(2)28(26)30)31-29(35)21-13-14-25-23(19-21)22-10-5-6-11-24(22)32(25)3/h5-7,9-14,19,27H,4,8,15-18H2,1-3H3,(H,31,35).
What are the key properties of N-[1-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butyl]-9-methylcarbazole-3-carboxamide?
N-[1-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butyl]-9-methylcarbazole-3-carboxamide has a molecular weight of 489.06 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butyl]-9-methylcarbazole-3-carboxamide is sourced from PubChem (CID 70222327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).