(4-carbamoylnaphthalen-1-yl) N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate;hydrochloride

C26H29Cl3N4O3 — CID 127047318

IUPAC(4-carbamoylnaphthalen-1-yl) N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate;hydrochloride
SMILESCl.NC(=O)c1ccc(OC(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c2ccccc12
InChIInChI=1S/C26H28Cl2N4O3.ClH/c27-21-8-5-9-22(24(21)28)32-16-14-31(15-17-32)13-4-3-12-30-26(34)35-23-11-10-20(25(29)33)18-6-1-2-7-19(18)23;/h1-2,5-11H,3-4,12-17H2,(H2,29,33)(H,30,34);1H
InChIKeyMELPQKYOKCNEFX-UHFFFAOYSA-N
MW551.90 g/mol
LogP5.36
Rot. Bonds8

About (4-carbamoylnaphthalen-1-yl) N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate;hydrochloride

(4-carbamoylnaphthalen-1-yl) N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate;hydrochloride (PubChem CID 127047318) has the molecular formula C26H29Cl3N4O3 and a molecular weight of 551.90 g/mol. Its IUPAC name is (4-carbamoylnaphthalen-1-yl) N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate;hydrochloride.

Molecular Properties

Compound Name(4-carbamoylnaphthalen-1-yl) N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate;hydrochloride
PubChem CID127047318
Molecular FormulaC26H29Cl3N4O3
Molecular Weight551.90 g/mol
Exact Mass550.13
IUPAC Name(4-carbamoylnaphthalen-1-yl) N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate;hydrochloride
SMILESCl.NC(=O)c1ccc(OC(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c2ccccc12
InChIInChI=1S/C26H28Cl2N4O3.ClH/c27-21-8-5-9-22(24(21)28)32-16-14-31(15-17-32)13-4-3-12-30-26(34)35-23-11-10-20(25(29)33)18-6-1-2-7-19(18)23;/h1-2,5-11H,3-4,12-17H2,(H2,29,33)(H,30,34);1H
InChIKeyMELPQKYOKCNEFX-UHFFFAOYSA-N
XLogP5.36
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.90
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-phenylphenyl) N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate
CID 90467170
[4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate
CID 90467587
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1H-indole-3-carboxamide
CID 10873956
4-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide
CID 11028157
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride
CID 21202834
1-benzyl-N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide
CID 11540842
4-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide;ethane;pentane
CID 143050992
N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]acetamide
CID 59671452
N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;dihydrochloride
CID 54576362
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-butylcarbamate
CID 66810567
2-amino-N-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]acetamide
CID 119902706
N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-1-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 11512263

Frequently Asked Questions

What is the IUPAC name of (4-carbamoylnaphthalen-1-yl) N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate;hydrochloride?
The IUPAC name of (4-carbamoylnaphthalen-1-yl) N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate;hydrochloride (CID 127047318) is (4-carbamoylnaphthalen-1-yl) N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate;hydrochloride.
What is the SMILES notation for (4-carbamoylnaphthalen-1-yl) N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate;hydrochloride?
The canonical SMILES for (4-carbamoylnaphthalen-1-yl) N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate;hydrochloride is Cl.NC(=O)c1ccc(OC(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c2ccccc12.
What is the InChIKey of (4-carbamoylnaphthalen-1-yl) N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate;hydrochloride?
The InChIKey is MELPQKYOKCNEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O3.ClH/c27-21-8-5-9-22(24(21)28)32-16-14-31(15-17-32)13-4-3-12-30-26(34)35-23-11-10-20(25(29)33)18-6-1-2-7-19(18)23;/h1-2,5-11H,3-4,12-17H2,(H2,29,33)(H,30,34);1H.
What are the key properties of (4-carbamoylnaphthalen-1-yl) N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate;hydrochloride?
(4-carbamoylnaphthalen-1-yl) N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate;hydrochloride has a molecular weight of 551.90 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoylnaphthalen-1-yl) N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate;hydrochloride is sourced from PubChem (CID 127047318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).