4-chloro-1-methoxy-2-propylbenzene;N-[6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-2-pyridinyl]acetamide;(Z)-7-methylnon-5-en-3-yne

C34H47ClN4O2 — CID 165125668

IUPAC4-chloro-1-methoxy-2-propylbenzene;N-[6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-2-pyridinyl]acetamide;(Z)-7-methylnon-5-en-3-yne
SMILESCCC#C/C=C\C(C)CC.CCCc1cc(Cl)ccc1OC.[H]/N=C/C(=C(C)C)c1cc(C)c(/C=N/[H])c(NC(C)=O)n1
InChIInChI=1S/C14H18N4O.C10H13ClO.C10H16/c1-8(2)11(6-15)13-5-9(3)12(7-16)14(18-13)17-10(4)19;1-3-4-8-7-9(11)5-6-10(8)12-2;1-4-6-7-8-9-10(3)5-2/h5-7,15-16H,1-4H3,(H,17,18,19);5-7H,3-4H2,1-2H3;8-10H,4-5H2,1-3H3/b15-6+,16-7+;;9-8-
InChIKeyYIRYUELAMZATNL-LNEADPHQSA-N
MW579.23 g/mol
LogP9.09
Rot. Bonds9

About 4-chloro-1-methoxy-2-propylbenzene;N-[6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-2-pyridinyl]acetamide;(Z)-7-methylnon-5-en-3-yne

4-chloro-1-methoxy-2-propylbenzene;N-[6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-2-pyridinyl]acetamide;(Z)-7-methylnon-5-en-3-yne (PubChem CID 165125668) has the molecular formula C34H47ClN4O2 and a molecular weight of 579.23 g/mol. Its IUPAC name is 4-chloro-1-methoxy-2-propylbenzene;N-[6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-2-pyridinyl]acetamide;(Z)-7-methylnon-5-en-3-yne.

Molecular Properties

Compound Name4-chloro-1-methoxy-2-propylbenzene;N-[6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-2-pyridinyl]acetamide;(Z)-7-methylnon-5-en-3-yne
PubChem CID165125668
Molecular FormulaC34H47ClN4O2
Molecular Weight579.23 g/mol
Exact Mass578.34
IUPAC Name4-chloro-1-methoxy-2-propylbenzene;N-[6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-2-pyridinyl]acetamide;(Z)-7-methylnon-5-en-3-yne
SMILESCCC#C/C=C\C(C)CC.CCCc1cc(Cl)ccc1OC.[H]/N=C/C(=C(C)C)c1cc(C)c(/C=N/[H])c(NC(C)=O)n1
InChIInChI=1S/C14H18N4O.C10H13ClO.C10H16/c1-8(2)11(6-15)13-5-9(3)12(7-16)14(18-13)17-10(4)19;1-3-4-8-7-9(11)5-6-10(8)12-2;1-4-6-7-8-9-10(3)5-2/h5-7,15-16H,1-4H3,(H,17,18,19);5-7H,3-4H2,1-2H3;8-10H,4-5H2,1-3H3/b15-6+,16-7+;;9-8-
InChIKeyYIRYUELAMZATNL-LNEADPHQSA-N
XLogP9.09
TPSA98.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.23
LogP ≤ 59.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-chloro-1-methoxy-2-propylbenzene;N-[6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-2-pyridinyl]acetamide;(Z)-7-methylnon-5-en-3-yne with MolForge

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Related Compounds

4-chloro-1-methoxy-2-propylbenzene;6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-1H-pyridin-2-one;(Z)-7-methylnon-5-en-3-yne
CID 165125692
4-chloro-1-methoxy-2-propylbenzene;1-(6-chloro-4-methyl-3-pyridinyl)-2-methylpropan-1-imine
CID 165125638
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8617185
2-(5-chloro-2-methoxyphenyl)ethylcarbamic acid
CID 115171089
1-(5-chloro-2-methoxyphenyl)-3,3-dimethylpentan-2-one
CID 114968655
2-(5-chloro-2-methoxyphenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 171133880
N-[2-(5-chloro-2-methoxyphenyl)ethyl]pentanamide
CID 110787710
3-[(5-chloro-2-methoxyphenyl)methyl]pentan-2-one
CID 60999984
(4-chlorophenyl)-(4-methoxy-3-propylphenyl)methanone
CID 166082039
4-(5-chloro-2-methoxyphenyl)-2,2-dimethylbutanoic acid
CID 82120597
2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]butanoic acid
CID 43388208
1-(5-chloro-2-methoxyphenyl)-3,4-dimethylpentan-2-one
CID 114968584

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methoxy-2-propylbenzene;N-[6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-2-pyridinyl]acetamide;(Z)-7-methylnon-5-en-3-yne?
The IUPAC name of 4-chloro-1-methoxy-2-propylbenzene;N-[6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-2-pyridinyl]acetamide;(Z)-7-methylnon-5-en-3-yne (CID 165125668) is 4-chloro-1-methoxy-2-propylbenzene;N-[6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-2-pyridinyl]acetamide;(Z)-7-methylnon-5-en-3-yne.
What is the SMILES notation for 4-chloro-1-methoxy-2-propylbenzene;N-[6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-2-pyridinyl]acetamide;(Z)-7-methylnon-5-en-3-yne?
The canonical SMILES for 4-chloro-1-methoxy-2-propylbenzene;N-[6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-2-pyridinyl]acetamide;(Z)-7-methylnon-5-en-3-yne is CCC#C/C=C\C(C)CC.CCCc1cc(Cl)ccc1OC.[H]/N=C/C(=C(C)C)c1cc(C)c(/C=N/[H])c(NC(C)=O)n1.
What is the InChIKey of 4-chloro-1-methoxy-2-propylbenzene;N-[6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-2-pyridinyl]acetamide;(Z)-7-methylnon-5-en-3-yne?
The InChIKey is YIRYUELAMZATNL-LNEADPHQSA-N. The full InChI is InChI=1S/C14H18N4O.C10H13ClO.C10H16/c1-8(2)11(6-15)13-5-9(3)12(7-16)14(18-13)17-10(4)19;1-3-4-8-7-9(11)5-6-10(8)12-2;1-4-6-7-8-9-10(3)5-2/h5-7,15-16H,1-4H3,(H,17,18,19);5-7H,3-4H2,1-2H3;8-10H,4-5H2,1-3H3/b15-6+,16-7+;;9-8-.
What are the key properties of 4-chloro-1-methoxy-2-propylbenzene;N-[6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-2-pyridinyl]acetamide;(Z)-7-methylnon-5-en-3-yne?
4-chloro-1-methoxy-2-propylbenzene;N-[6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-2-pyridinyl]acetamide;(Z)-7-methylnon-5-en-3-yne has a molecular weight of 579.23 g/mol, XLogP of 9.09, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methoxy-2-propylbenzene;N-[6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-2-pyridinyl]acetamide;(Z)-7-methylnon-5-en-3-yne is sourced from PubChem (CID 165125668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).