N-[N-[(Z)-4-(4-chlorophenyl)-6-methylnon-5-en-2-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-methoxybenzamide

C29H40ClN3O2 — CID 129294157

IUPACN-[N-[(Z)-4-(4-chlorophenyl)-6-methylnon-5-en-2-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-methoxybenzamide
SMILESCCC/C(C)=C\C(CC(C)N/C(=N\CC(C)C)NC(=O)c1cccc(OC)c1)c1ccc(Cl)cc1
InChIInChI=1S/C29H40ClN3O2/c1-7-9-21(4)16-25(23-12-14-26(30)15-13-23)17-22(5)32-29(31-19-20(2)3)33-28(34)24-10-8-11-27(18-24)35-6/h8,10-16,18,20,22,25H,7,9,17,19H2,1-6H3,(H2,31,32,33,34)/b21-16-
InChIKeyTZEQAMJNIGDOOO-PGMHBOJBSA-N
MW498.11 g/mol
LogP6.99
Rot. Bonds11

About N-[N-[(Z)-4-(4-chlorophenyl)-6-methylnon-5-en-2-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-methoxybenzamide

N-[N-[(Z)-4-(4-chlorophenyl)-6-methylnon-5-en-2-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-methoxybenzamide (PubChem CID 129294157) has the molecular formula C29H40ClN3O2 and a molecular weight of 498.11 g/mol. Its IUPAC name is N-[N-[(Z)-4-(4-chlorophenyl)-6-methylnon-5-en-2-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[N-[(Z)-4-(4-chlorophenyl)-6-methylnon-5-en-2-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-methoxybenzamide
PubChem CID129294157
Molecular FormulaC29H40ClN3O2
Molecular Weight498.11 g/mol
Exact Mass497.28
IUPAC NameN-[N-[(Z)-4-(4-chlorophenyl)-6-methylnon-5-en-2-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-methoxybenzamide
SMILESCCC/C(C)=C\C(CC(C)N/C(=N\CC(C)C)NC(=O)c1cccc(OC)c1)c1ccc(Cl)cc1
InChIInChI=1S/C29H40ClN3O2/c1-7-9-21(4)16-25(23-12-14-26(30)15-13-23)17-22(5)32-29(31-19-20(2)3)33-28(34)24-10-8-11-27(18-24)35-6/h8,10-16,18,20,22,25H,7,9,17,19H2,1-6H3,(H2,31,32,33,34)/b21-16-
InChIKeyTZEQAMJNIGDOOO-PGMHBOJBSA-N
XLogP6.99
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.11
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(4-chlorophenyl)-3-[(3-methoxybenzoyl)amino]propanoate
CID 6926091
3-methoxy-N-octadecanoylbenzamide
CID 142668969
3-[(3-methoxybenzoyl)amino]butanoic acid
CID 43092439
N-(N'-butyl-N-phenylcarbamimidoyl)-3-methoxybenzamide
CID 11438762
N-[(R)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-methoxybenzamide
CID 28814350
N-[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]-3-methoxybenzamide
CID 86292915
3-[1-(4-chlorophenyl)ethoxy]-N-propylbenzamide
CID 86114741
3-methoxy-N'-pentanoylbenzohydrazide
CID 3117671
N-(4-hydroxybutan-2-yl)-3-methoxybenzamide
CID 81041104
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-methoxybenzamide
CID 17252091
N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 110944029
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-methoxybenzamide
CID 33300897

Frequently Asked Questions

What is the IUPAC name of N-[N-[(Z)-4-(4-chlorophenyl)-6-methylnon-5-en-2-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-methoxybenzamide?
The IUPAC name of N-[N-[(Z)-4-(4-chlorophenyl)-6-methylnon-5-en-2-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-methoxybenzamide (CID 129294157) is N-[N-[(Z)-4-(4-chlorophenyl)-6-methylnon-5-en-2-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-methoxybenzamide.
What is the SMILES notation for N-[N-[(Z)-4-(4-chlorophenyl)-6-methylnon-5-en-2-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-methoxybenzamide?
The canonical SMILES for N-[N-[(Z)-4-(4-chlorophenyl)-6-methylnon-5-en-2-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-methoxybenzamide is CCC/C(C)=C\C(CC(C)N/C(=N\CC(C)C)NC(=O)c1cccc(OC)c1)c1ccc(Cl)cc1.
What is the InChIKey of N-[N-[(Z)-4-(4-chlorophenyl)-6-methylnon-5-en-2-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-methoxybenzamide?
The InChIKey is TZEQAMJNIGDOOO-PGMHBOJBSA-N. The full InChI is InChI=1S/C29H40ClN3O2/c1-7-9-21(4)16-25(23-12-14-26(30)15-13-23)17-22(5)32-29(31-19-20(2)3)33-28(34)24-10-8-11-27(18-24)35-6/h8,10-16,18,20,22,25H,7,9,17,19H2,1-6H3,(H2,31,32,33,34)/b21-16-.
What are the key properties of N-[N-[(Z)-4-(4-chlorophenyl)-6-methylnon-5-en-2-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-methoxybenzamide?
N-[N-[(Z)-4-(4-chlorophenyl)-6-methylnon-5-en-2-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-methoxybenzamide has a molecular weight of 498.11 g/mol, XLogP of 6.99, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-[(Z)-4-(4-chlorophenyl)-6-methylnon-5-en-2-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-methoxybenzamide is sourced from PubChem (CID 129294157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).