methyl 2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoate

C19H23N3O3 — CID 108851634

IUPACmethyl 2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\NC1CCCCCC1
InChIInChI=1S/C19H23N3O3/c1-25-19(24)16-10-6-7-11-17(16)22-18(23)14(12-20)13-21-15-8-4-2-3-5-9-15/h6-7,10-11,13,15,21H,2-5,8-9H2,1H3,(H,22,23)/b14-13-
InChIKeyYHKDHVMVACLIFY-YPKPFQOOSA-N
MW341.41 g/mol
LogP3.13
Rot. Bonds5

About methyl 2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoate

methyl 2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoate (PubChem CID 108851634) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl 2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoate
PubChem CID108851634
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Namemethyl 2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\NC1CCCCCC1
InChIInChI=1S/C19H23N3O3/c1-25-19(24)16-10-6-7-11-17(16)22-18(23)14(12-20)13-21-15-8-4-2-3-5-9-15/h6-7,10-11,13,15,21H,2-5,8-9H2,1H3,(H,22,23)/b14-13-
InChIKeyYHKDHVMVACLIFY-YPKPFQOOSA-N
XLogP3.13
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(2-chlorophenyl)-2-cyano-3-(cyclohexylamino)prop-2-enamide
CID 108824294
methyl 2-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851533
(Z)-2-cyano-3-(cyclopropylamino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108821163
(Z)-2-cyano-3-(cycloheptylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823015
methyl 2-[[(Z)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enoyl]amino]benzoate
CID 108851529
(Z)-2-cyano-3-(cyclopentylamino)-N-(2-nitrophenyl)prop-2-enamide
CID 108816475
methyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851472
methyl 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]benzoate
CID 108851673
(Z)-2-cyano-3-(cycloheptylamino)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828602
methyl 2-[[(Z)-3-(3-chloropropylamino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851483
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide
CID 108827733
methyl 2-[[(Z)-3-[(2-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851610

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoate (CID 108851634) is methyl 2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)/C(C#N)=C\NC1CCCCCC1.
What is the InChIKey of methyl 2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoate?
The InChIKey is YHKDHVMVACLIFY-YPKPFQOOSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-25-19(24)16-10-6-7-11-17(16)22-18(23)14(12-20)13-21-15-8-4-2-3-5-9-15/h6-7,10-11,13,15,21H,2-5,8-9H2,1H3,(H,22,23)/b14-13-.
What are the key properties of methyl 2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoate?
methyl 2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoate has a molecular weight of 341.41 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108851634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).