2-chloro-N-[(E)-4-(2-chlorophenyl)-3-(2-methylidene-1-pyridinyl)-2-propan-2-ylbut-2-enyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide

C33H40Cl2N2O3 — CID 142176517

IUPAC2-chloro-N-[(E)-4-(2-chlorophenyl)-3-(2-methylidene-1-pyridinyl)-2-propan-2-ylbut-2-enyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
SMILESC=C1C=CC=CN1/C(Cc1ccccc1Cl)=C(/CN(CCC(C)C)C(=O)c1ccc(OC)c(OC)c1Cl)C(C)C
InChIInChI=1S/C33H40Cl2N2O3/c1-22(2)17-19-36(33(38)26-15-16-30(39-6)32(40-7)31(26)35)21-27(23(3)4)29(37-18-11-10-12-24(37)5)20-25-13-8-9-14-28(25)34/h8-16,18,22-23H,5,17,19-21H2,1-4,6-7H3/b29-27-
InChIKeyRKRKRWAXKSFLJY-OHYPFYFLSA-N
MW583.60 g/mol
LogP8.55
Rot. Bonds12

About 2-chloro-N-[(E)-4-(2-chlorophenyl)-3-(2-methylidene-1-pyridinyl)-2-propan-2-ylbut-2-enyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide

2-chloro-N-[(E)-4-(2-chlorophenyl)-3-(2-methylidene-1-pyridinyl)-2-propan-2-ylbut-2-enyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide (PubChem CID 142176517) has the molecular formula C33H40Cl2N2O3 and a molecular weight of 583.60 g/mol. Its IUPAC name is 2-chloro-N-[(E)-4-(2-chlorophenyl)-3-(2-methylidene-1-pyridinyl)-2-propan-2-ylbut-2-enyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(E)-4-(2-chlorophenyl)-3-(2-methylidene-1-pyridinyl)-2-propan-2-ylbut-2-enyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
PubChem CID142176517
Molecular FormulaC33H40Cl2N2O3
Molecular Weight583.60 g/mol
Exact Mass582.24
IUPAC Name2-chloro-N-[(E)-4-(2-chlorophenyl)-3-(2-methylidene-1-pyridinyl)-2-propan-2-ylbut-2-enyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
SMILESC=C1C=CC=CN1/C(Cc1ccccc1Cl)=C(/CN(CCC(C)C)C(=O)c1ccc(OC)c(OC)c1Cl)C(C)C
InChIInChI=1S/C33H40Cl2N2O3/c1-22(2)17-19-36(33(38)26-15-16-30(39-6)32(40-7)31(26)35)21-27(23(3)4)29(37-18-11-10-12-24(37)5)20-25-13-8-9-14-28(25)34/h8-16,18,22-23H,5,17,19-21H2,1-4,6-7H3/b29-27-
InChIKeyRKRKRWAXKSFLJY-OHYPFYFLSA-N
XLogP8.55
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.60
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(E)-3-[(2E)-2-butylidene-1-pyridinyl]-2-methylbut-2-enyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 142077162
2-chloro-N-[[4-[(2-fluorophenyl)methyl]-1H-benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 70114780
2-chloro-N-[[4,5-dimethyl-1-[(2-methylphenyl)methyl]imidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 10163844
N-[(1-benzyl-4,5-dichloroimidazol-2-yl)methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 10301806
2-chloro-3,4-dimethoxy-N-(3-methylbutyl)-N-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide
CID 18684971
2-chloro-3,4-dimethoxy-N-[[3-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-2,3-dihydroimidazo[1,2-a]pyridin-2-yl]methyl]-N-(3-methylbutyl)benzamide
CID 70164085
2-chloro-3,4-dimethoxy-N-[[1-[(2-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]methyl]-N-(3-methylbutyl)benzamide
CID 70134950
2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]-4,5-dimethylimidazol-1-yl]methyl]phenoxy]acetic acid
CID 10281081
2-chloro-N-[[4-[(2-cyanophenyl)methyl]-1,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 70249366
2-chloro-N-[[1-[[2-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]methyl]benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 70135413
ethyl 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenoxy]acetate
CID 70135430
N-[[1-[(5-bromo-2-hydroxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 23555795

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(E)-4-(2-chlorophenyl)-3-(2-methylidene-1-pyridinyl)-2-propan-2-ylbut-2-enyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide?
The IUPAC name of 2-chloro-N-[(E)-4-(2-chlorophenyl)-3-(2-methylidene-1-pyridinyl)-2-propan-2-ylbut-2-enyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide (CID 142176517) is 2-chloro-N-[(E)-4-(2-chlorophenyl)-3-(2-methylidene-1-pyridinyl)-2-propan-2-ylbut-2-enyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide.
What is the SMILES notation for 2-chloro-N-[(E)-4-(2-chlorophenyl)-3-(2-methylidene-1-pyridinyl)-2-propan-2-ylbut-2-enyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide?
The canonical SMILES for 2-chloro-N-[(E)-4-(2-chlorophenyl)-3-(2-methylidene-1-pyridinyl)-2-propan-2-ylbut-2-enyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide is C=C1C=CC=CN1/C(Cc1ccccc1Cl)=C(/CN(CCC(C)C)C(=O)c1ccc(OC)c(OC)c1Cl)C(C)C.
What is the InChIKey of 2-chloro-N-[(E)-4-(2-chlorophenyl)-3-(2-methylidene-1-pyridinyl)-2-propan-2-ylbut-2-enyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide?
The InChIKey is RKRKRWAXKSFLJY-OHYPFYFLSA-N. The full InChI is InChI=1S/C33H40Cl2N2O3/c1-22(2)17-19-36(33(38)26-15-16-30(39-6)32(40-7)31(26)35)21-27(23(3)4)29(37-18-11-10-12-24(37)5)20-25-13-8-9-14-28(25)34/h8-16,18,22-23H,5,17,19-21H2,1-4,6-7H3/b29-27-.
What are the key properties of 2-chloro-N-[(E)-4-(2-chlorophenyl)-3-(2-methylidene-1-pyridinyl)-2-propan-2-ylbut-2-enyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide?
2-chloro-N-[(E)-4-(2-chlorophenyl)-3-(2-methylidene-1-pyridinyl)-2-propan-2-ylbut-2-enyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide has a molecular weight of 583.60 g/mol, XLogP of 8.55, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(E)-4-(2-chlorophenyl)-3-(2-methylidene-1-pyridinyl)-2-propan-2-ylbut-2-enyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 142176517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).