2-(3-chloro-4-methylanilino)-5-oxopentanamide;ethane;1-[4-[1-[(E)-4-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]ethanone;N,N,2-tripropylpentan-1-amine

C61H90ClN7O4 — CID 177355375

IUPAC2-(3-chloro-4-methylanilino)-5-oxopentanamide;ethane;1-[4-[1-[(E)-4-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]ethanone;N,N,2-tripropylpentan-1-amine
SMILESCC.CCCC(CCC)CN(CCC)CCC.COCc1nc2ccc(-c3ccnc(C)c3/C=C(\C)C(C)N3CCC(c4ccc(C(C)=O)cc4)CC3)cc2[nH]1.Cc1ccc(NC(CCC=O)C(N)=O)cc1Cl
InChIInChI=1S/C33H38N4O2.C14H31N.C12H15ClN2O2.C2H6/c1-21(23(3)37-16-13-27(14-17-37)26-8-6-25(7-9-26)24(4)38)18-30-22(2)34-15-12-29(30)28-10-11-31-32(19-28)36-33(35-31)20-39-5;1-5-9-14(10-6-2)13-15(11-7-3)12-8-4;1-8-4-5-9(7-10(8)13)15-11(12(14)17)3-2-6-16;1-2/h6-12,15,18-19,23,27H,13-14,16-17,20H2,1-5H3,(H,35,36);14H,5-13H2,1-4H3;4-7,11,15H,2-3H2,1H3,(H2,14,17);1-2H3/b21-18+;;;
InChIKeyRXBUKKVEZDKCEF-MDHBWZFVSA-N
MW1020.89 g/mol
LogP14.20
Rot. Bonds24

About 2-(3-chloro-4-methylanilino)-5-oxopentanamide;ethane;1-[4-[1-[(E)-4-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]ethanone;N,N,2-tripropylpentan-1-amine

2-(3-chloro-4-methylanilino)-5-oxopentanamide;ethane;1-[4-[1-[(E)-4-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]ethanone;N,N,2-tripropylpentan-1-amine (PubChem CID 177355375) has the molecular formula C61H90ClN7O4 and a molecular weight of 1020.89 g/mol. Its IUPAC name is 2-(3-chloro-4-methylanilino)-5-oxopentanamide;ethane;1-[4-[1-[(E)-4-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]ethanone;N,N,2-tripropylpentan-1-amine.

Molecular Properties

Compound Name2-(3-chloro-4-methylanilino)-5-oxopentanamide;ethane;1-[4-[1-[(E)-4-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]ethanone;N,N,2-tripropylpentan-1-amine
PubChem CID177355375
Molecular FormulaC61H90ClN7O4
Molecular Weight1020.89 g/mol
Exact Mass1019.67
IUPAC Name2-(3-chloro-4-methylanilino)-5-oxopentanamide;ethane;1-[4-[1-[(E)-4-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]ethanone;N,N,2-tripropylpentan-1-amine
SMILESCC.CCCC(CCC)CN(CCC)CCC.COCc1nc2ccc(-c3ccnc(C)c3/C=C(\C)C(C)N3CCC(c4ccc(C(C)=O)cc4)CC3)cc2[nH]1.Cc1ccc(NC(CCC=O)C(N)=O)cc1Cl
InChIInChI=1S/C33H38N4O2.C14H31N.C12H15ClN2O2.C2H6/c1-21(23(3)37-16-13-27(14-17-37)26-8-6-25(7-9-26)24(4)38)18-30-22(2)34-15-12-29(30)28-10-11-31-32(19-28)36-33(35-31)20-39-5;1-5-9-14(10-6-2)13-15(11-7-3)12-8-4;1-8-4-5-9(7-10(8)13)15-11(12(14)17)3-2-6-16;1-2/h6-12,15,18-19,23,27H,13-14,16-17,20H2,1-5H3,(H,35,36);14H,5-13H2,1-4H3;4-7,11,15H,2-3H2,1H3,(H2,14,17);1-2H3/b21-18+;;;
InChIKeyRXBUKKVEZDKCEF-MDHBWZFVSA-N
XLogP14.20
TPSA146.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001020.89
LogP ≤ 514.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylanilino)-5-oxopentanamide;ethane;1-[4-[1-[(E)-4-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]ethanone;N,N,2-tripropylpentan-1-amine?
The IUPAC name of 2-(3-chloro-4-methylanilino)-5-oxopentanamide;ethane;1-[4-[1-[(E)-4-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]ethanone;N,N,2-tripropylpentan-1-amine (CID 177355375) is 2-(3-chloro-4-methylanilino)-5-oxopentanamide;ethane;1-[4-[1-[(E)-4-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]ethanone;N,N,2-tripropylpentan-1-amine.
What is the SMILES notation for 2-(3-chloro-4-methylanilino)-5-oxopentanamide;ethane;1-[4-[1-[(E)-4-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]ethanone;N,N,2-tripropylpentan-1-amine?
The canonical SMILES for 2-(3-chloro-4-methylanilino)-5-oxopentanamide;ethane;1-[4-[1-[(E)-4-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]ethanone;N,N,2-tripropylpentan-1-amine is CC.CCCC(CCC)CN(CCC)CCC.COCc1nc2ccc(-c3ccnc(C)c3/C=C(\C)C(C)N3CCC(c4ccc(C(C)=O)cc4)CC3)cc2[nH]1.Cc1ccc(NC(CCC=O)C(N)=O)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylanilino)-5-oxopentanamide;ethane;1-[4-[1-[(E)-4-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]ethanone;N,N,2-tripropylpentan-1-amine?
The InChIKey is RXBUKKVEZDKCEF-MDHBWZFVSA-N. The full InChI is InChI=1S/C33H38N4O2.C14H31N.C12H15ClN2O2.C2H6/c1-21(23(3)37-16-13-27(14-17-37)26-8-6-25(7-9-26)24(4)38)18-30-22(2)34-15-12-29(30)28-10-11-31-32(19-28)36-33(35-31)20-39-5;1-5-9-14(10-6-2)13-15(11-7-3)12-8-4;1-8-4-5-9(7-10(8)13)15-11(12(14)17)3-2-6-16;1-2/h6-12,15,18-19,23,27H,13-14,16-17,20H2,1-5H3,(H,35,36);14H,5-13H2,1-4H3;4-7,11,15H,2-3H2,1H3,(H2,14,17);1-2H3/b21-18+;;;.
What are the key properties of 2-(3-chloro-4-methylanilino)-5-oxopentanamide;ethane;1-[4-[1-[(E)-4-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]ethanone;N,N,2-tripropylpentan-1-amine?
2-(3-chloro-4-methylanilino)-5-oxopentanamide;ethane;1-[4-[1-[(E)-4-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]ethanone;N,N,2-tripropylpentan-1-amine has a molecular weight of 1020.89 g/mol, XLogP of 14.20, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylanilino)-5-oxopentanamide;ethane;1-[4-[1-[(E)-4-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]ethanone;N,N,2-tripropylpentan-1-amine is sourced from PubChem (CID 177355375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).