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

C30H36N4O5 — CID 90467323

IUPAC[4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate
SMILESCOc1cc(OC(=O)NCCCCN2CCN(c3ccccc3OC)CC2)ccc1-c1cccc(C(N)=O)c1
InChIInChI=1S/C30H36N4O5/c1-37-27-11-4-3-10-26(27)34-18-16-33(17-19-34)15-6-5-14-32-30(36)39-24-12-13-25(28(21-24)38-2)22-8-7-9-23(20-22)29(31)35/h3-4,7-13,20-21H,5-6,14-19H2,1-2H3,(H2,31,35)(H,32,36)
InChIKeyLDYKPEZBHFCCGD-UHFFFAOYSA-N
MW532.64 g/mol
LogP4.16
Rot. Bonds11

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

[4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate (PubChem CID 90467323) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is [4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate.

Molecular Properties

Compound Name[4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate
PubChem CID90467323
Molecular FormulaC30H36N4O5
Molecular Weight532.64 g/mol
Exact Mass532.27
IUPAC Name[4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate
SMILESCOc1cc(OC(=O)NCCCCN2CCN(c3ccccc3OC)CC2)ccc1-c1cccc(C(N)=O)c1
InChIInChI=1S/C30H36N4O5/c1-37-27-11-4-3-10-26(27)34-18-16-33(17-19-34)15-6-5-14-32-30(36)39-24-12-13-25(28(21-24)38-2)22-8-7-9-23(20-22)29(31)35/h3-4,7-13,20-21H,5-6,14-19H2,1-2H3,(H2,31,35)(H,32,36)
InChIKeyLDYKPEZBHFCCGD-UHFFFAOYSA-N
XLogP4.16
TPSA106.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 [4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate?
The IUPAC name of [4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate (CID 90467323) is [4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate.
What is the SMILES notation for [4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate?
The canonical SMILES for [4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate is COc1cc(OC(=O)NCCCCN2CCN(c3ccccc3OC)CC2)ccc1-c1cccc(C(N)=O)c1.
What is the InChIKey of [4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate?
The InChIKey is LDYKPEZBHFCCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-37-27-11-4-3-10-26(27)34-18-16-33(17-19-34)15-6-5-14-32-30(36)39-24-12-13-25(28(21-24)38-2)22-8-7-9-23(20-22)29(31)35/h3-4,7-13,20-21H,5-6,14-19H2,1-2H3,(H2,31,35)(H,32,36).
What are the key properties of [4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate?
[4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate has a molecular weight of 532.64 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate is sourced from PubChem (CID 90467323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).