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

C27H29Cl2N3O2 — CID 90467170

IUPAC(3-phenylphenyl) N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate
SMILESO=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1cccc(-c2ccccc2)c1
InChIInChI=1S/C27H29Cl2N3O2/c28-24-12-7-13-25(26(24)29)32-18-16-31(17-19-32)15-5-4-14-30-27(33)34-23-11-6-10-22(20-23)21-8-2-1-3-9-21/h1-3,6-13,20H,4-5,14-19H2,(H,30,33)
InChIKeyFVDJBCOSGCFCMV-UHFFFAOYSA-N
MW498.45 g/mol
LogP6.35
Rot. Bonds8

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

(3-phenylphenyl) N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate (PubChem CID 90467170) has the molecular formula C27H29Cl2N3O2 and a molecular weight of 498.45 g/mol. Its IUPAC name is (3-phenylphenyl) N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate.

Molecular Properties

Compound Name(3-phenylphenyl) N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate
PubChem CID90467170
Molecular FormulaC27H29Cl2N3O2
Molecular Weight498.45 g/mol
Exact Mass497.16
IUPAC Name(3-phenylphenyl) N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate
SMILESO=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1cccc(-c2ccccc2)c1
InChIInChI=1S/C27H29Cl2N3O2/c28-24-12-7-13-25(26(24)29)32-18-16-31(17-19-32)15-5-4-14-30-27(33)34-23-11-6-10-22(20-23)21-8-2-1-3-9-21/h1-3,6-13,20H,4-5,14-19H2,(H,30,33)
InChIKeyFVDJBCOSGCFCMV-UHFFFAOYSA-N
XLogP6.35
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.45
LogP ≤ 56.35
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

[4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate
CID 90467587
(4-carbamoylnaphthalen-1-yl) N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate;hydrochloride
CID 127047318
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride
CID 21202834
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-2,4-dimethyl-5-phenyl-1H-pyrrole-3-carboxamide
CID 58358816
N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-4-phenyl-1,3-oxazole-5-carboxamide
CID 66576693
N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide
CID 45278883
N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide
CID 54576586
1-benzyl-N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide
CID 11540842
N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-5-methyl-1,2-diphenylimidazole-4-carboxamide;tetrahydrochloride
CID 90665201
phenyl N-(3-pyrrolidin-1-ylpropyl)carbamate
CID 60668667
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-butylcarbamate
CID 66810567
N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide
CID 45278886

Frequently Asked Questions

What is the IUPAC name of (3-phenylphenyl) N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate?
The IUPAC name of (3-phenylphenyl) N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate (CID 90467170) is (3-phenylphenyl) N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate.
What is the SMILES notation for (3-phenylphenyl) N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate?
The canonical SMILES for (3-phenylphenyl) N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate is O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1cccc(-c2ccccc2)c1.
What is the InChIKey of (3-phenylphenyl) N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate?
The InChIKey is FVDJBCOSGCFCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O2/c28-24-12-7-13-25(26(24)29)32-18-16-31(17-19-32)15-5-4-14-30-27(33)34-23-11-6-10-22(20-23)21-8-2-1-3-9-21/h1-3,6-13,20H,4-5,14-19H2,(H,30,33).
What are the key properties of (3-phenylphenyl) N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate?
(3-phenylphenyl) N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate has a molecular weight of 498.45 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenylphenyl) N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate is sourced from PubChem (CID 90467170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).