2-chloro-3-methyl-N-(1-quinolin-4-ylpiperidin-4-yl)benzamide;4-phenoxy-N-(1-quinolin-4-ylpiperidin-4-yl)benzamide

C49H47ClN6O3 — CID 68880273

IUPAC2-chloro-3-methyl-N-(1-quinolin-4-ylpiperidin-4-yl)benzamide;4-phenoxy-N-(1-quinolin-4-ylpiperidin-4-yl)benzamide
SMILESCc1cccc(C(=O)NC2CCN(c3ccnc4ccccc34)CC2)c1Cl.O=C(NC1CCN(c2ccnc3ccccc23)CC1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H25N3O2.C22H22ClN3O/c31-27(20-10-12-23(13-11-20)32-22-6-2-1-3-7-22)29-21-15-18-30(19-16-21)26-14-17-28-25-9-5-4-8-24(25)26;1-15-5-4-7-18(21(15)23)22(27)25-16-10-13-26(14-11-16)20-9-12-24-19-8-3-2-6-17(19)20/h1-14,17,21H,15-16,18-19H2,(H,29,31);2-9,12,16H,10-11,13-14H2,1H3,(H,25,27)
InChIKeyVZUWVVKCWGIFEU-UHFFFAOYSA-N
MW803.41 g/mol
LogP10.02
Rot. Bonds8

About 2-chloro-3-methyl-N-(1-quinolin-4-ylpiperidin-4-yl)benzamide;4-phenoxy-N-(1-quinolin-4-ylpiperidin-4-yl)benzamide

2-chloro-3-methyl-N-(1-quinolin-4-ylpiperidin-4-yl)benzamide;4-phenoxy-N-(1-quinolin-4-ylpiperidin-4-yl)benzamide (PubChem CID 68880273) has the molecular formula C49H47ClN6O3 and a molecular weight of 803.41 g/mol. Its IUPAC name is 2-chloro-3-methyl-N-(1-quinolin-4-ylpiperidin-4-yl)benzamide;4-phenoxy-N-(1-quinolin-4-ylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-3-methyl-N-(1-quinolin-4-ylpiperidin-4-yl)benzamide;4-phenoxy-N-(1-quinolin-4-ylpiperidin-4-yl)benzamide
PubChem CID68880273
Molecular FormulaC49H47ClN6O3
Molecular Weight803.41 g/mol
Exact Mass802.34
IUPAC Name2-chloro-3-methyl-N-(1-quinolin-4-ylpiperidin-4-yl)benzamide;4-phenoxy-N-(1-quinolin-4-ylpiperidin-4-yl)benzamide
SMILESCc1cccc(C(=O)NC2CCN(c3ccnc4ccccc34)CC2)c1Cl.O=C(NC1CCN(c2ccnc3ccccc23)CC1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H25N3O2.C22H22ClN3O/c31-27(20-10-12-23(13-11-20)32-22-6-2-1-3-7-22)29-21-15-18-30(19-16-21)26-14-17-28-25-9-5-4-8-24(25)26;1-15-5-4-7-18(21(15)23)22(27)25-16-10-13-26(14-11-16)20-9-12-24-19-8-3-2-6-17(19)20/h1-14,17,21H,15-16,18-19H2,(H,29,31);2-9,12,16H,10-11,13-14H2,1H3,(H,25,27)
InChIKeyVZUWVVKCWGIFEU-UHFFFAOYSA-N
XLogP10.02
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.41
LogP ≤ 510.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-N-(1-quinolin-4-ylpiperidin-4-yl)benzamide;4-phenoxy-N-(1-quinolin-4-ylpiperidin-4-yl)benzamide?
The IUPAC name of 2-chloro-3-methyl-N-(1-quinolin-4-ylpiperidin-4-yl)benzamide;4-phenoxy-N-(1-quinolin-4-ylpiperidin-4-yl)benzamide (CID 68880273) is 2-chloro-3-methyl-N-(1-quinolin-4-ylpiperidin-4-yl)benzamide;4-phenoxy-N-(1-quinolin-4-ylpiperidin-4-yl)benzamide.
What is the SMILES notation for 2-chloro-3-methyl-N-(1-quinolin-4-ylpiperidin-4-yl)benzamide;4-phenoxy-N-(1-quinolin-4-ylpiperidin-4-yl)benzamide?
The canonical SMILES for 2-chloro-3-methyl-N-(1-quinolin-4-ylpiperidin-4-yl)benzamide;4-phenoxy-N-(1-quinolin-4-ylpiperidin-4-yl)benzamide is Cc1cccc(C(=O)NC2CCN(c3ccnc4ccccc34)CC2)c1Cl.O=C(NC1CCN(c2ccnc3ccccc23)CC1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-chloro-3-methyl-N-(1-quinolin-4-ylpiperidin-4-yl)benzamide;4-phenoxy-N-(1-quinolin-4-ylpiperidin-4-yl)benzamide?
The InChIKey is VZUWVVKCWGIFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2.C22H22ClN3O/c31-27(20-10-12-23(13-11-20)32-22-6-2-1-3-7-22)29-21-15-18-30(19-16-21)26-14-17-28-25-9-5-4-8-24(25)26;1-15-5-4-7-18(21(15)23)22(27)25-16-10-13-26(14-11-16)20-9-12-24-19-8-3-2-6-17(19)20/h1-14,17,21H,15-16,18-19H2,(H,29,31);2-9,12,16H,10-11,13-14H2,1H3,(H,25,27).
What are the key properties of 2-chloro-3-methyl-N-(1-quinolin-4-ylpiperidin-4-yl)benzamide;4-phenoxy-N-(1-quinolin-4-ylpiperidin-4-yl)benzamide?
2-chloro-3-methyl-N-(1-quinolin-4-ylpiperidin-4-yl)benzamide;4-phenoxy-N-(1-quinolin-4-ylpiperidin-4-yl)benzamide has a molecular weight of 803.41 g/mol, XLogP of 10.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-N-(1-quinolin-4-ylpiperidin-4-yl)benzamide;4-phenoxy-N-(1-quinolin-4-ylpiperidin-4-yl)benzamide is sourced from PubChem (CID 68880273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).