N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide

C26H29Cl2N3O2 — CID 10961938

IUPACN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide
SMILESCOc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccc2ccccc12
InChIInChI=1S/C26H29Cl2N3O2/c1-33-25-20-8-3-2-7-19(20)11-12-21(25)26(32)29-13-4-5-14-30-15-17-31(18-16-30)23-10-6-9-22(27)24(23)28/h2-3,6-12H,4-5,13-18H2,1H3,(H,29,32)
InChIKeyJIFZJJHUCHFIGP-UHFFFAOYSA-N
MW486.44 g/mol
LogP5.49
Rot. Bonds8

About N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide

N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide (PubChem CID 10961938) has the molecular formula C26H29Cl2N3O2 and a molecular weight of 486.44 g/mol. Its IUPAC name is N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide
PubChem CID10961938
Molecular FormulaC26H29Cl2N3O2
Molecular Weight486.44 g/mol
Exact Mass485.16
IUPAC NameN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide
SMILESCOc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccc2ccccc12
InChIInChI=1S/C26H29Cl2N3O2/c1-33-25-20-8-3-2-7-19(20)11-12-21(25)26(32)29-13-4-5-14-30-15-17-31(18-16-30)23-10-6-9-22(27)24(23)28/h2-3,6-12H,4-5,13-18H2,1H3,(H,29,32)
InChIKeyJIFZJJHUCHFIGP-UHFFFAOYSA-N
XLogP5.49
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.44
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-(3-carbamoylphenyl)phenyl] N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]carbamate
CID 85469680
[3-(3-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate
CID 85470564
[4-(3-carbamoylphenyl)phenyl] N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]carbamate
CID 90466573
[4-(3-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate
CID 90466574
[4-(3-carbamoylphenyl)-3-fluorophenyl] N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]carbamate
CID 90467020
[4-(3-carbamoylphenyl)-3-fluorophenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate
CID 90467021
N-{4-[4-(2,3-Dichloro-phenyl)-piperazin-1-yl]-butyl}-3-methoxy-benzamide
CID 10950176
N-{2-[4-(2,3-Dichloro-phenyl)-piperazin-1-yl]-ethyl}-3-methoxy-benzamide
CID 11729231
N-{4-[4-(2,3-Dichloro-phenyl)-piperazin-1-yl]-but-2-enyl}-2-methoxy-benzamide
CID 11774865
[4-(4-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate
CID 85469681
N-(2-chlorophenyl)-3-methoxy-2-naphthamide
CID 768464
4-bromo-N-{2-[4-(2,3-dichloro-phenyl)-1-piperazinyl]ethyl}-1-methoxy-2-naphthalene-carboxamide
CID 9828632

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide?
The IUPAC name of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide (CID 10961938) is N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide?
The canonical SMILES for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide is COc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccc2ccccc12.
What is the InChIKey of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide?
The InChIKey is JIFZJJHUCHFIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N3O2/c1-33-25-20-8-3-2-7-19(20)11-12-21(25)26(32)29-13-4-5-14-30-15-17-31(18-16-30)23-10-6-9-22(27)24(23)28/h2-3,6-12H,4-5,13-18H2,1H3,(H,29,32).
What are the key properties of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide?
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide has a molecular weight of 486.44 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 10961938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).