2-chloro-5-methylbenzoic acid;2-chloro-5-methyl-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)benzamide;2-morpholin-4-yl-2-pyridin-2-ylethanamine

C38H46Cl2N6O5 — CID 160928150

IUPAC2-chloro-5-methylbenzoic acid;2-chloro-5-methyl-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)benzamide;2-morpholin-4-yl-2-pyridin-2-ylethanamine
SMILESCc1ccc(Cl)c(C(=O)NCC(c2ccccn2)N2CCOCC2)c1.Cc1ccc(Cl)c(C(=O)O)c1.NCC(c1ccccn1)N1CCOCC1
InChIInChI=1S/C19H22ClN3O2.C11H17N3O.C8H7ClO2/c1-14-5-6-16(20)15(12-14)19(24)22-13-18(17-4-2-3-7-21-17)23-8-10-25-11-9-23;12-9-11(10-3-1-2-4-13-10)14-5-7-15-8-6-14;1-5-2-3-7(9)6(4-5)8(10)11/h2-7,12,18H,8-11,13H2,1H3,(H,22,24);1-4,11H,5-9,12H2;2-4H,1H3,(H,10,11)
InChIKeySSXIENWDRYXIHL-UHFFFAOYSA-N
MW737.73 g/mol
LogP5.61
Rot. Bonds9

About 2-chloro-5-methylbenzoic acid;2-chloro-5-methyl-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)benzamide;2-morpholin-4-yl-2-pyridin-2-ylethanamine

2-chloro-5-methylbenzoic acid;2-chloro-5-methyl-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)benzamide;2-morpholin-4-yl-2-pyridin-2-ylethanamine (PubChem CID 160928150) has the molecular formula C38H46Cl2N6O5 and a molecular weight of 737.73 g/mol. Its IUPAC name is 2-chloro-5-methylbenzoic acid;2-chloro-5-methyl-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)benzamide;2-morpholin-4-yl-2-pyridin-2-ylethanamine.

Molecular Properties

Compound Name2-chloro-5-methylbenzoic acid;2-chloro-5-methyl-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)benzamide;2-morpholin-4-yl-2-pyridin-2-ylethanamine
PubChem CID160928150
Molecular FormulaC38H46Cl2N6O5
Molecular Weight737.73 g/mol
Exact Mass736.29
IUPAC Name2-chloro-5-methylbenzoic acid;2-chloro-5-methyl-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)benzamide;2-morpholin-4-yl-2-pyridin-2-ylethanamine
SMILESCc1ccc(Cl)c(C(=O)NCC(c2ccccn2)N2CCOCC2)c1.Cc1ccc(Cl)c(C(=O)O)c1.NCC(c1ccccn1)N1CCOCC1
InChIInChI=1S/C19H22ClN3O2.C11H17N3O.C8H7ClO2/c1-14-5-6-16(20)15(12-14)19(24)22-13-18(17-4-2-3-7-21-17)23-8-10-25-11-9-23;12-9-11(10-3-1-2-4-13-10)14-5-7-15-8-6-14;1-5-2-3-7(9)6(4-5)8(10)11/h2-7,12,18H,8-11,13H2,1H3,(H,22,24);1-4,11H,5-9,12H2;2-4H,1H3,(H,10,11)
InChIKeySSXIENWDRYXIHL-UHFFFAOYSA-N
XLogP5.61
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.73
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methylbenzoic acid;2-chloro-5-methyl-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)benzamide;2-morpholin-4-yl-2-pyridin-2-ylethanamine?
The IUPAC name of 2-chloro-5-methylbenzoic acid;2-chloro-5-methyl-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)benzamide;2-morpholin-4-yl-2-pyridin-2-ylethanamine (CID 160928150) is 2-chloro-5-methylbenzoic acid;2-chloro-5-methyl-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)benzamide;2-morpholin-4-yl-2-pyridin-2-ylethanamine.
What is the SMILES notation for 2-chloro-5-methylbenzoic acid;2-chloro-5-methyl-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)benzamide;2-morpholin-4-yl-2-pyridin-2-ylethanamine?
The canonical SMILES for 2-chloro-5-methylbenzoic acid;2-chloro-5-methyl-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)benzamide;2-morpholin-4-yl-2-pyridin-2-ylethanamine is Cc1ccc(Cl)c(C(=O)NCC(c2ccccn2)N2CCOCC2)c1.Cc1ccc(Cl)c(C(=O)O)c1.NCC(c1ccccn1)N1CCOCC1.
What is the InChIKey of 2-chloro-5-methylbenzoic acid;2-chloro-5-methyl-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)benzamide;2-morpholin-4-yl-2-pyridin-2-ylethanamine?
The InChIKey is SSXIENWDRYXIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2.C11H17N3O.C8H7ClO2/c1-14-5-6-16(20)15(12-14)19(24)22-13-18(17-4-2-3-7-21-17)23-8-10-25-11-9-23;12-9-11(10-3-1-2-4-13-10)14-5-7-15-8-6-14;1-5-2-3-7(9)6(4-5)8(10)11/h2-7,12,18H,8-11,13H2,1H3,(H,22,24);1-4,11H,5-9,12H2;2-4H,1H3,(H,10,11).
What are the key properties of 2-chloro-5-methylbenzoic acid;2-chloro-5-methyl-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)benzamide;2-morpholin-4-yl-2-pyridin-2-ylethanamine?
2-chloro-5-methylbenzoic acid;2-chloro-5-methyl-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)benzamide;2-morpholin-4-yl-2-pyridin-2-ylethanamine has a molecular weight of 737.73 g/mol, XLogP of 5.61, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methylbenzoic acid;2-chloro-5-methyl-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)benzamide;2-morpholin-4-yl-2-pyridin-2-ylethanamine is sourced from PubChem (CID 160928150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).