methyl 2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoate

C27H36N2O4 — CID 91429920

IUPACmethyl 2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoate
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(C=C(OCC)C(=O)OC)cc2)c1
InChIInChI=1S/C27H36N2O4/c1-5-7-8-9-10-18-28-27(31)29(3)24-13-11-12-23(20-24)22-16-14-21(15-17-22)19-25(33-6-2)26(30)32-4/h11-17,19-20H,5-10,18H2,1-4H3,(H,28,31)
InChIKeyTZVINKLHVBALGA-UHFFFAOYSA-N
MW452.60 g/mol
LogP6.02
Rot. Bonds12

About methyl 2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoate

methyl 2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoate (PubChem CID 91429920) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is methyl 2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoate
PubChem CID91429920
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Namemethyl 2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoate
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(C=C(OCC)C(=O)OC)cc2)c1
InChIInChI=1S/C27H36N2O4/c1-5-7-8-9-10-18-28-27(31)29(3)24-13-11-12-23(20-24)22-16-14-21(15-17-22)19-25(33-6-2)26(30)32-4/h11-17,19-20H,5-10,18H2,1-4H3,(H,28,31)
InChIKeyTZVINKLHVBALGA-UHFFFAOYSA-N
XLogP6.02
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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
(E)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid
CID 68959382
ethyl (2E)-2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoate
CID 68964090
2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoic acid
CID 91185726
(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-2-ethoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoate
CID 159107043
(E)-2-ethoxy-3-[6-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-pyridinyl]prop-2-enoic acid
CID 68957109
methyl 3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoate
CID 90763161
(E)-3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-ethoxyprop-2-enoic acid
CID 68962204
methyl (2S)-2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 11712174
(E)-2-ethoxy-3-[4-[3-[methyl-[(4-methylphenyl)carbamoyl]amino]phenyl]phenyl]prop-2-enoic acid
CID 68958012
(2S)-2-(ethylamino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 68643303
methyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenylmethoxypropanoate
CID 67304752

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoate?
The IUPAC name of methyl 2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoate (CID 91429920) is methyl 2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl 2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoate is CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(C=C(OCC)C(=O)OC)cc2)c1.
What is the InChIKey of methyl 2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoate?
The InChIKey is TZVINKLHVBALGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-5-7-8-9-10-18-28-27(31)29(3)24-13-11-12-23(20-24)22-16-14-21(15-17-22)19-25(33-6-2)26(30)32-4/h11-17,19-20H,5-10,18H2,1-4H3,(H,28,31).
What are the key properties of methyl 2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoate?
methyl 2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoate has a molecular weight of 452.60 g/mol, XLogP of 6.02, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoate is sourced from PubChem (CID 91429920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).