4-[(4-chlorobenzoyl)amino]-N-[4-[4-[2,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]piperidin-1-yl]butyl]benzamide

C37H41ClN4O3 — CID 44532353

IUPAC4-[(4-chlorobenzoyl)amino]-N-[4-[4-[2,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]piperidin-1-yl]butyl]benzamide
SMILESCc1cc(C2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c(C)cc1OCc1cccnc1
InChIInChI=1S/C37H41ClN4O3/c1-26-23-35(45-25-28-6-5-17-39-24-28)27(2)22-34(26)29-15-20-42(21-16-29)19-4-3-18-40-36(43)30-9-13-33(14-10-30)41-37(44)31-7-11-32(38)12-8-31/h5-14,17,22-24,29H,3-4,15-16,18-21,25H2,1-2H3,(H,40,43)(H,41,44)
InChIKeyDHZFWMLIJXJIIT-UHFFFAOYSA-N
MW625.21 g/mol
LogP7.57
Rot. Bonds12

About 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[2,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]piperidin-1-yl]butyl]benzamide

4-[(4-chlorobenzoyl)amino]-N-[4-[4-[2,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]piperidin-1-yl]butyl]benzamide (PubChem CID 44532353) has the molecular formula C37H41ClN4O3 and a molecular weight of 625.21 g/mol. Its IUPAC name is 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[2,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]piperidin-1-yl]butyl]benzamide.

Molecular Properties

Compound Name4-[(4-chlorobenzoyl)amino]-N-[4-[4-[2,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]piperidin-1-yl]butyl]benzamide
PubChem CID44532353
Molecular FormulaC37H41ClN4O3
Molecular Weight625.21 g/mol
Exact Mass624.29
IUPAC Name4-[(4-chlorobenzoyl)amino]-N-[4-[4-[2,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]piperidin-1-yl]butyl]benzamide
SMILESCc1cc(C2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c(C)cc1OCc1cccnc1
InChIInChI=1S/C37H41ClN4O3/c1-26-23-35(45-25-28-6-5-17-39-24-28)27(2)22-34(26)29-15-20-42(21-16-29)19-4-3-18-40-36(43)30-9-13-33(14-10-30)41-37(44)31-7-11-32(38)12-8-31/h5-14,17,22-24,29H,3-4,15-16,18-21,25H2,1-2H3,(H,40,43)(H,41,44)
InChIKeyDHZFWMLIJXJIIT-UHFFFAOYSA-N
XLogP7.57
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.21
LogP ≤ 57.57
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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[2,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]piperidin-1-yl]butyl]benzamide?
The IUPAC name of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[2,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]piperidin-1-yl]butyl]benzamide (CID 44532353) is 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[2,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]piperidin-1-yl]butyl]benzamide.
What is the SMILES notation for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[2,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]piperidin-1-yl]butyl]benzamide?
The canonical SMILES for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[2,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]piperidin-1-yl]butyl]benzamide is Cc1cc(C2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c(C)cc1OCc1cccnc1.
What is the InChIKey of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[2,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]piperidin-1-yl]butyl]benzamide?
The InChIKey is DHZFWMLIJXJIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41ClN4O3/c1-26-23-35(45-25-28-6-5-17-39-24-28)27(2)22-34(26)29-15-20-42(21-16-29)19-4-3-18-40-36(43)30-9-13-33(14-10-30)41-37(44)31-7-11-32(38)12-8-31/h5-14,17,22-24,29H,3-4,15-16,18-21,25H2,1-2H3,(H,40,43)(H,41,44).
What are the key properties of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[2,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]piperidin-1-yl]butyl]benzamide?
4-[(4-chlorobenzoyl)amino]-N-[4-[4-[2,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]piperidin-1-yl]butyl]benzamide has a molecular weight of 625.21 g/mol, XLogP of 7.57, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[2,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]piperidin-1-yl]butyl]benzamide is sourced from PubChem (CID 44532353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).