methyl 2-acetamido-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate

C29H46N2O4 — CID 139893159

IUPACmethyl 2-acetamido-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)c1ccc(C(=O)OC)c(NC(C)=O)c1
InChIInChI=1S/C29H46N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30-28(33)25-20-21-26(29(34)35-3)27(23-25)31-24(2)32/h11-12,20-21,23H,4-10,13-19,22H2,1-3H3,(H,30,33)(H,31,32)/b12-11-
InChIKeyBDNOGEAPAGFPQC-QXMHVHEDSA-N
MW486.70 g/mol
LogP7.20
Rot. Bonds19

About methyl 2-acetamido-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate

methyl 2-acetamido-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate (PubChem CID 139893159) has the molecular formula C29H46N2O4 and a molecular weight of 486.70 g/mol. Its IUPAC name is methyl 2-acetamido-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-acetamido-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate
PubChem CID139893159
Molecular FormulaC29H46N2O4
Molecular Weight486.70 g/mol
Exact Mass486.35
IUPAC Namemethyl 2-acetamido-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)c1ccc(C(=O)OC)c(NC(C)=O)c1
InChIInChI=1S/C29H46N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30-28(33)25-20-21-26(29(34)35-3)27(23-25)31-24(2)32/h11-12,20-21,23H,4-10,13-19,22H2,1-3H3,(H,30,33)(H,31,32)/b12-11-
InChIKeyBDNOGEAPAGFPQC-QXMHVHEDSA-N
XLogP7.20
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-chloropropylsulfonylamino)-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate
CID 139893150
methyl 2-acetamido-4-(hydrazinecarbonyl)benzoate
CID 67050072
methyl 4-(hexadecylcarbamoyl)benzoate
CID 17178172
methyl 4-(heptadecylcarbamoyl)benzoate
CID 177386884
dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate
CID 4183842
methyl 4-(butylcarbamoyl)-2-hydroxybenzoate
CID 166398992
N-octadec-9-enylbenzamide
CID 54554566
dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate
CID 4686078
4-hydroxy-N-icosa-5,8,11,14-tetraenylbenzamide
CID 53394478
dodecyl 3-[(4-dodecoxycarbonylbenzoyl)amino]-4-(dodecylcarbamoyl)benzoate
CID 102199081
2-hexoxy-1-N,4-N-di(tetradecyl)benzene-1,4-dicarboxamide
CID 101292833
1-N,4-N-di(henicosyl)-2-hexoxybenzene-1,4-dicarboxamide
CID 101292840

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate?
The IUPAC name of methyl 2-acetamido-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate (CID 139893159) is methyl 2-acetamido-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 2-acetamido-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate?
The canonical SMILES for methyl 2-acetamido-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate is CCCCCCCC/C=C\CCCCCCCCNC(=O)c1ccc(C(=O)OC)c(NC(C)=O)c1.
What is the InChIKey of methyl 2-acetamido-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate?
The InChIKey is BDNOGEAPAGFPQC-QXMHVHEDSA-N. The full InChI is InChI=1S/C29H46N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30-28(33)25-20-21-26(29(34)35-3)27(23-25)31-24(2)32/h11-12,20-21,23H,4-10,13-19,22H2,1-3H3,(H,30,33)(H,31,32)/b12-11-.
What are the key properties of methyl 2-acetamido-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate?
methyl 2-acetamido-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate has a molecular weight of 486.70 g/mol, XLogP of 7.20, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate is sourced from PubChem (CID 139893159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).