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

C37H42Cl2N4O3 — CID 44532335

IUPAC4-[(4-chlorobenzoyl)amino]-N-[4-[4-[2,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]piperidin-1-yl]butyl]benzamide;hydrochloride
SMILESCc1cc(C2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c(C)cc1OCc1ccccn1.Cl
InChIInChI=1S/C37H41ClN4O3.ClH/c1-26-24-35(45-25-33-7-3-4-18-39-33)27(2)23-34(26)28-16-21-42(22-17-28)20-6-5-19-40-36(43)29-10-14-32(15-11-29)41-37(44)30-8-12-31(38)13-9-30;/h3-4,7-15,18,23-24,28H,5-6,16-17,19-22,25H2,1-2H3,(H,40,43)(H,41,44);1H
InChIKeyDRXGIHOYVKFYKD-UHFFFAOYSA-N
MW661.67 g/mol
LogP7.99
Rot. Bonds12

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

4-[(4-chlorobenzoyl)amino]-N-[4-[4-[2,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]piperidin-1-yl]butyl]benzamide;hydrochloride (PubChem CID 44532335) has the molecular formula C37H42Cl2N4O3 and a molecular weight of 661.67 g/mol. Its IUPAC name is 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[2,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]piperidin-1-yl]butyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-[(4-chlorobenzoyl)amino]-N-[4-[4-[2,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]piperidin-1-yl]butyl]benzamide;hydrochloride
PubChem CID44532335
Molecular FormulaC37H42Cl2N4O3
Molecular Weight661.67 g/mol
Exact Mass660.26
IUPAC Name4-[(4-chlorobenzoyl)amino]-N-[4-[4-[2,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]piperidin-1-yl]butyl]benzamide;hydrochloride
SMILESCc1cc(C2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c(C)cc1OCc1ccccn1.Cl
InChIInChI=1S/C37H41ClN4O3.ClH/c1-26-24-35(45-25-33-7-3-4-18-39-33)27(2)23-34(26)28-16-21-42(22-17-28)20-6-5-19-40-36(43)29-10-14-32(15-11-29)41-37(44)30-8-12-31(38)13-9-30;/h3-4,7-15,18,23-24,28H,5-6,16-17,19-22,25H2,1-2H3,(H,40,43)(H,41,44);1H
InChIKeyDRXGIHOYVKFYKD-UHFFFAOYSA-N
XLogP7.99
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.67
LogP ≤ 57.99
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-2-ylmethoxy)phenyl]piperidin-1-yl]butyl]benzamide;hydrochloride?
The IUPAC name of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[2,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]piperidin-1-yl]butyl]benzamide;hydrochloride (CID 44532335) is 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[2,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]piperidin-1-yl]butyl]benzamide;hydrochloride.
What is the SMILES notation for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[2,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]piperidin-1-yl]butyl]benzamide;hydrochloride?
The canonical SMILES for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[2,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]piperidin-1-yl]butyl]benzamide;hydrochloride is Cc1cc(C2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c(C)cc1OCc1ccccn1.Cl.
What is the InChIKey of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[2,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]piperidin-1-yl]butyl]benzamide;hydrochloride?
The InChIKey is DRXGIHOYVKFYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41ClN4O3.ClH/c1-26-24-35(45-25-33-7-3-4-18-39-33)27(2)23-34(26)28-16-21-42(22-17-28)20-6-5-19-40-36(43)29-10-14-32(15-11-29)41-37(44)30-8-12-31(38)13-9-30;/h3-4,7-15,18,23-24,28H,5-6,16-17,19-22,25H2,1-2H3,(H,40,43)(H,41,44);1H.
What are the key properties of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[2,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]piperidin-1-yl]butyl]benzamide;hydrochloride?
4-[(4-chlorobenzoyl)amino]-N-[4-[4-[2,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]piperidin-1-yl]butyl]benzamide;hydrochloride has a molecular weight of 661.67 g/mol, XLogP of 7.99, 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-2-ylmethoxy)phenyl]piperidin-1-yl]butyl]benzamide;hydrochloride is sourced from PubChem (CID 44532335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).