ethyl 3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methylphenyl]phenyl]prop-2-enoate

C27H36N2O3 — CID 77257643

IUPACethyl 3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methylphenyl]phenyl]prop-2-enoate
SMILESCCCCCCCNC(=O)N(C)c1ccc(C)c(-c2ccc(C=CC(=O)OCC)cc2)c1
InChIInChI=1S/C27H36N2O3/c1-5-7-8-9-10-19-28-27(31)29(4)24-17-11-21(3)25(20-24)23-15-12-22(13-16-23)14-18-26(30)32-6-2/h11-18,20H,5-10,19H2,1-4H3,(H,28,31)
InChIKeyUVRKBXSVLMBIHT-UHFFFAOYSA-N
MW436.60 g/mol
LogP6.35
Rot. Bonds11

About ethyl 3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methylphenyl]phenyl]prop-2-enoate

ethyl 3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methylphenyl]phenyl]prop-2-enoate (PubChem CID 77257643) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is ethyl 3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methylphenyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methylphenyl]phenyl]prop-2-enoate
PubChem CID77257643
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Nameethyl 3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methylphenyl]phenyl]prop-2-enoate
SMILESCCCCCCCNC(=O)N(C)c1ccc(C)c(-c2ccc(C=CC(=O)OCC)cc2)c1
InChIInChI=1S/C27H36N2O3/c1-5-7-8-9-10-19-28-27(31)29(4)24-17-11-21(3)25(20-24)23-15-12-22(13-16-23)14-18-26(30)32-6-2/h11-18,20H,5-10,19H2,1-4H3,(H,28,31)
InChIKeyUVRKBXSVLMBIHT-UHFFFAOYSA-N
XLogP6.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-ethoxy-3-[4-[3-[hexylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid
CID 68961394
ethyl (2E)-2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoate
CID 68964090
(E)-3-[4-[2-methyl-5-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]prop-2-enoic acid
CID 11567690
(E)-3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-ethoxyprop-2-enoic acid
CID 68962204
(E)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-phenylmethoxyphenyl]prop-2-enoic acid
CID 11605749
ethyl 3-(4-hexylphenyl)prop-2-enoate
CID 72756118
ethyl (Z)-3-(4-hexylphenyl)prop-2-enoate
CID 11219172
(E)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid
CID 68959382
ethyl 3-[4-(octadec-9-enylamino)phenyl]prop-2-enoate
CID 57184227
2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoic acid
CID 91185726
(E)-3-(4-methylphenyl)-N-octylprop-2-enamide
CID 6042816
3-(4-methylphenyl)-N-octylprop-2-enamide
CID 4229517

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methylphenyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methylphenyl]phenyl]prop-2-enoate (CID 77257643) is ethyl 3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methylphenyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methylphenyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methylphenyl]phenyl]prop-2-enoate is CCCCCCCNC(=O)N(C)c1ccc(C)c(-c2ccc(C=CC(=O)OCC)cc2)c1.
What is the InChIKey of ethyl 3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methylphenyl]phenyl]prop-2-enoate?
The InChIKey is UVRKBXSVLMBIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-5-7-8-9-10-19-28-27(31)29(4)24-17-11-21(3)25(20-24)23-15-12-22(13-16-23)14-18-26(30)32-6-2/h11-18,20H,5-10,19H2,1-4H3,(H,28,31).
What are the key properties of ethyl 3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methylphenyl]phenyl]prop-2-enoate?
ethyl 3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methylphenyl]phenyl]prop-2-enoate has a molecular weight of 436.60 g/mol, XLogP of 6.35, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methylphenyl]phenyl]prop-2-enoate is sourced from PubChem (CID 77257643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).