N-[(E)-3-[(2E)-2-butylidene-1-pyridinyl]-2-methylbut-2-enyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide

C28H39ClN2O3 — CID 142077162

IUPACN-[(E)-3-[(2E)-2-butylidene-1-pyridinyl]-2-methylbut-2-enyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide
SMILESCCC/C=C1\C=CC=CN1/C(C)=C(\C)CN(CCC(C)C)C(=O)c1ccc(OC)c(OC)c1Cl
InChIInChI=1S/C28H39ClN2O3/c1-8-9-12-23-13-10-11-17-31(23)22(5)21(4)19-30(18-16-20(2)3)28(32)24-14-15-25(33-6)27(34-7)26(24)29/h10-15,17,20H,8-9,16,18-19H2,1-7H3/b22-21+,23-12+
InChIKeyRSMNUGZWLVYHAF-UXGIFMBZSA-N
MW487.08 g/mol
LogP7.21
Rot. Bonds11

About N-[(E)-3-[(2E)-2-butylidene-1-pyridinyl]-2-methylbut-2-enyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide

N-[(E)-3-[(2E)-2-butylidene-1-pyridinyl]-2-methylbut-2-enyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide (PubChem CID 142077162) has the molecular formula C28H39ClN2O3 and a molecular weight of 487.08 g/mol. Its IUPAC name is N-[(E)-3-[(2E)-2-butylidene-1-pyridinyl]-2-methylbut-2-enyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound NameN-[(E)-3-[(2E)-2-butylidene-1-pyridinyl]-2-methylbut-2-enyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide
PubChem CID142077162
Molecular FormulaC28H39ClN2O3
Molecular Weight487.08 g/mol
Exact Mass486.26
IUPAC NameN-[(E)-3-[(2E)-2-butylidene-1-pyridinyl]-2-methylbut-2-enyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide
SMILESCCC/C=C1\C=CC=CN1/C(C)=C(\C)CN(CCC(C)C)C(=O)c1ccc(OC)c(OC)c1Cl
InChIInChI=1S/C28H39ClN2O3/c1-8-9-12-23-13-10-11-17-31(23)22(5)21(4)19-30(18-16-20(2)3)28(32)24-14-15-25(33-6)27(34-7)26(24)29/h10-15,17,20H,8-9,16,18-19H2,1-7H3/b22-21+,23-12+
InChIKeyRSMNUGZWLVYHAF-UXGIFMBZSA-N
XLogP7.21
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.08
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-chloro-3,4-dimethoxy-N-(3-methylbutyl)-N-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide
CID 18684971
ethyl 2-[2-[(E)-2-[(2E)-2-butylidene-1-pyridinyl]-4-[(2-chloro-4-propan-2-yloxybenzoyl)-(3-methylbutyl)amino]-3-methylbut-2-enyl]-4-(2,3-dihydrothiophen-3-yl)phenoxy]acetate
CID 142176513
2-chloro-N-[[4-[(2-fluorophenyl)methyl]-1H-benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 70114780
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-[(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-N-[[4,5-dimethyl-1-[(2-methylphenyl)methyl]imidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 10163844
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
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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[(2E)-2-butylidene-1-pyridinyl]-2-methylbut-2-enyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide?
The IUPAC name of N-[(E)-3-[(2E)-2-butylidene-1-pyridinyl]-2-methylbut-2-enyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide (CID 142077162) is N-[(E)-3-[(2E)-2-butylidene-1-pyridinyl]-2-methylbut-2-enyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide.
What is the SMILES notation for N-[(E)-3-[(2E)-2-butylidene-1-pyridinyl]-2-methylbut-2-enyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide?
The canonical SMILES for N-[(E)-3-[(2E)-2-butylidene-1-pyridinyl]-2-methylbut-2-enyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide is CCC/C=C1\C=CC=CN1/C(C)=C(\C)CN(CCC(C)C)C(=O)c1ccc(OC)c(OC)c1Cl.
What is the InChIKey of N-[(E)-3-[(2E)-2-butylidene-1-pyridinyl]-2-methylbut-2-enyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide?
The InChIKey is RSMNUGZWLVYHAF-UXGIFMBZSA-N. The full InChI is InChI=1S/C28H39ClN2O3/c1-8-9-12-23-13-10-11-17-31(23)22(5)21(4)19-30(18-16-20(2)3)28(32)24-14-15-25(33-6)27(34-7)26(24)29/h10-15,17,20H,8-9,16,18-19H2,1-7H3/b22-21+,23-12+.
What are the key properties of N-[(E)-3-[(2E)-2-butylidene-1-pyridinyl]-2-methylbut-2-enyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide?
N-[(E)-3-[(2E)-2-butylidene-1-pyridinyl]-2-methylbut-2-enyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide has a molecular weight of 487.08 g/mol, XLogP of 7.21, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[(2E)-2-butylidene-1-pyridinyl]-2-methylbut-2-enyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 142077162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).