4-[(4-chlorobenzoyl)amino]-N-[4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butyl]benzamide

C29H32ClN3O3 — CID 44532766

IUPAC4-[(4-chlorobenzoyl)amino]-N-[4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butyl]benzamide
SMILESCOc1ccc2c(c1)CCCC2NCCCCNC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H32ClN3O3/c1-36-25-15-16-26-22(19-25)5-4-6-27(26)31-17-2-3-18-32-28(34)20-9-13-24(14-10-20)33-29(35)21-7-11-23(30)12-8-21/h7-16,19,27,31H,2-6,17-18H2,1H3,(H,32,34)(H,33,35)
InChIKeyNVTTWQSTOCPNHX-UHFFFAOYSA-N
MW506.05 g/mol
LogP5.78
Rot. Bonds10

About 4-[(4-chlorobenzoyl)amino]-N-[4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butyl]benzamide

4-[(4-chlorobenzoyl)amino]-N-[4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butyl]benzamide (PubChem CID 44532766) has the molecular formula C29H32ClN3O3 and a molecular weight of 506.05 g/mol. Its IUPAC name is 4-[(4-chlorobenzoyl)amino]-N-[4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butyl]benzamide.

Molecular Properties

Compound Name4-[(4-chlorobenzoyl)amino]-N-[4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butyl]benzamide
PubChem CID44532766
Molecular FormulaC29H32ClN3O3
Molecular Weight506.05 g/mol
Exact Mass505.21
IUPAC Name4-[(4-chlorobenzoyl)amino]-N-[4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butyl]benzamide
SMILESCOc1ccc2c(c1)CCCC2NCCCCNC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H32ClN3O3/c1-36-25-15-16-26-22(19-25)5-4-6-27(26)31-17-2-3-18-32-28(34)20-9-13-24(14-10-20)33-29(35)21-7-11-23(30)12-8-21/h7-16,19,27,31H,2-6,17-18H2,1H3,(H,32,34)(H,33,35)
InChIKeyNVTTWQSTOCPNHX-UHFFFAOYSA-N
XLogP5.78
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.05
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(4-chlorobenzoyl)amino]-N-[4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butyl]benzamide?
The IUPAC name of 4-[(4-chlorobenzoyl)amino]-N-[4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butyl]benzamide (CID 44532766) is 4-[(4-chlorobenzoyl)amino]-N-[4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butyl]benzamide.
What is the SMILES notation for 4-[(4-chlorobenzoyl)amino]-N-[4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butyl]benzamide?
The canonical SMILES for 4-[(4-chlorobenzoyl)amino]-N-[4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butyl]benzamide is COc1ccc2c(c1)CCCC2NCCCCNC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[(4-chlorobenzoyl)amino]-N-[4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butyl]benzamide?
The InChIKey is NVTTWQSTOCPNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O3/c1-36-25-15-16-26-22(19-25)5-4-6-27(26)31-17-2-3-18-32-28(34)20-9-13-24(14-10-20)33-29(35)21-7-11-23(30)12-8-21/h7-16,19,27,31H,2-6,17-18H2,1H3,(H,32,34)(H,33,35).
What are the key properties of 4-[(4-chlorobenzoyl)amino]-N-[4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butyl]benzamide?
4-[(4-chlorobenzoyl)amino]-N-[4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butyl]benzamide has a molecular weight of 506.05 g/mol, XLogP of 5.78, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorobenzoyl)amino]-N-[4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butyl]benzamide is sourced from PubChem (CID 44532766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).