2-chloro-N-[(2R)-1-[(1-ethylpiperidin-4-yl)amino]propan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide

C31H41ClN4O2 — CID 139323596

IUPAC2-chloro-N-[(2R)-1-[(1-ethylpiperidin-4-yl)amino]propan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
SMILESCCN1CCC(NC[C@@H](C)NC(=O)c2cc(-c3ccc(CN[C@H](C)c4ccc(C)cc4)o3)ccc2Cl)CC1
InChIInChI=1S/C31H41ClN4O2/c1-5-36-16-14-26(15-17-36)34-19-22(3)35-31(37)28-18-25(10-12-29(28)32)30-13-11-27(38-30)20-33-23(4)24-8-6-21(2)7-9-24/h6-13,18,22-23,26,33-34H,5,14-17,19-20H2,1-4H3,(H,35,37)/t22-,23-/m1/s1
InChIKeyMRGIPIRPACAUEB-DHIUTWEWSA-N
MW537.15 g/mol
LogP5.95
Rot. Bonds11

About 2-chloro-N-[(2R)-1-[(1-ethylpiperidin-4-yl)amino]propan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide

2-chloro-N-[(2R)-1-[(1-ethylpiperidin-4-yl)amino]propan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide (PubChem CID 139323596) has the molecular formula C31H41ClN4O2 and a molecular weight of 537.15 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-1-[(1-ethylpiperidin-4-yl)amino]propan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2R)-1-[(1-ethylpiperidin-4-yl)amino]propan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
PubChem CID139323596
Molecular FormulaC31H41ClN4O2
Molecular Weight537.15 g/mol
Exact Mass536.29
IUPAC Name2-chloro-N-[(2R)-1-[(1-ethylpiperidin-4-yl)amino]propan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
SMILESCCN1CCC(NC[C@@H](C)NC(=O)c2cc(-c3ccc(CN[C@H](C)c4ccc(C)cc4)o3)ccc2Cl)CC1
InChIInChI=1S/C31H41ClN4O2/c1-5-36-16-14-26(15-17-36)34-19-22(3)35-31(37)28-18-25(10-12-29(28)32)30-13-11-27(38-30)20-33-23(4)24-8-6-21(2)7-9-24/h6-13,18,22-23,26,33-34H,5,14-17,19-20H2,1-4H3,(H,35,37)/t22-,23-/m1/s1
InChIKeyMRGIPIRPACAUEB-DHIUTWEWSA-N
XLogP5.95
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.15
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-chloro-N-[(2R)-1-[(1-ethylpiperidin-4-yl)amino]propan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-1-[(1-ethylpiperidin-4-yl)amino]propan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[(2R)-1-[(1-ethylpiperidin-4-yl)amino]propan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide (CID 139323596) is 2-chloro-N-[(2R)-1-[(1-ethylpiperidin-4-yl)amino]propan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(2R)-1-[(1-ethylpiperidin-4-yl)amino]propan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(2R)-1-[(1-ethylpiperidin-4-yl)amino]propan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide is CCN1CCC(NC[C@@H](C)NC(=O)c2cc(-c3ccc(CN[C@H](C)c4ccc(C)cc4)o3)ccc2Cl)CC1.
What is the InChIKey of 2-chloro-N-[(2R)-1-[(1-ethylpiperidin-4-yl)amino]propan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide?
The InChIKey is MRGIPIRPACAUEB-DHIUTWEWSA-N. The full InChI is InChI=1S/C31H41ClN4O2/c1-5-36-16-14-26(15-17-36)34-19-22(3)35-31(37)28-18-25(10-12-29(28)32)30-13-11-27(38-30)20-33-23(4)24-8-6-21(2)7-9-24/h6-13,18,22-23,26,33-34H,5,14-17,19-20H2,1-4H3,(H,35,37)/t22-,23-/m1/s1.
What are the key properties of 2-chloro-N-[(2R)-1-[(1-ethylpiperidin-4-yl)amino]propan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide?
2-chloro-N-[(2R)-1-[(1-ethylpiperidin-4-yl)amino]propan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide has a molecular weight of 537.15 g/mol, XLogP of 5.95, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2R)-1-[(1-ethylpiperidin-4-yl)amino]propan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide is sourced from PubChem (CID 139323596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).