(3-methoxy-4-phenylphenyl) N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate

C29H35N3O4 — CID 90467452

IUPAC(3-methoxy-4-phenylphenyl) N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate
SMILESCOc1cc(OC(=O)NCCCCN2CCN(c3ccccc3OC)CC2)ccc1-c1ccccc1
InChIInChI=1S/C29H35N3O4/c1-34-27-13-7-6-12-26(27)32-20-18-31(19-21-32)17-9-8-16-30-29(33)36-24-14-15-25(28(22-24)35-2)23-10-4-3-5-11-23/h3-7,10-15,22H,8-9,16-21H2,1-2H3,(H,30,33)
InChIKeyNTSOURPESZESOK-UHFFFAOYSA-N
MW489.62 g/mol
LogP5.06
Rot. Bonds10

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

(3-methoxy-4-phenylphenyl) N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate (PubChem CID 90467452) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is (3-methoxy-4-phenylphenyl) N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate.

Molecular Properties

Compound Name(3-methoxy-4-phenylphenyl) N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate
PubChem CID90467452
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name(3-methoxy-4-phenylphenyl) N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate
SMILESCOc1cc(OC(=O)NCCCCN2CCN(c3ccccc3OC)CC2)ccc1-c1ccccc1
InChIInChI=1S/C29H35N3O4/c1-34-27-13-7-6-12-26(27)32-20-18-31(19-21-32)17-9-8-16-30-29(33)36-24-14-15-25(28(22-24)35-2)23-10-4-3-5-11-23/h3-7,10-15,22H,8-9,16-21H2,1-2H3,(H,30,33)
InChIKeyNTSOURPESZESOK-UHFFFAOYSA-N
XLogP5.06
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4-phenylphenyl) N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate?
The IUPAC name of (3-methoxy-4-phenylphenyl) N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate (CID 90467452) is (3-methoxy-4-phenylphenyl) N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate.
What is the SMILES notation for (3-methoxy-4-phenylphenyl) N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate?
The canonical SMILES for (3-methoxy-4-phenylphenyl) N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate is COc1cc(OC(=O)NCCCCN2CCN(c3ccccc3OC)CC2)ccc1-c1ccccc1.
What is the InChIKey of (3-methoxy-4-phenylphenyl) N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate?
The InChIKey is NTSOURPESZESOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-34-27-13-7-6-12-26(27)32-20-18-31(19-21-32)17-9-8-16-30-29(33)36-24-14-15-25(28(22-24)35-2)23-10-4-3-5-11-23/h3-7,10-15,22H,8-9,16-21H2,1-2H3,(H,30,33).
What are the key properties of (3-methoxy-4-phenylphenyl) N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate?
(3-methoxy-4-phenylphenyl) N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate has a molecular weight of 489.62 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-4-phenylphenyl) N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate is sourced from PubChem (CID 90467452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).