(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide

C19H26N4O — CID 108830343

IUPAC(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
SMILESCN(C(=O)/C(C#N)=C\NCc1cccc(CN)c1)C1CCCCC1
InChIInChI=1S/C19H26N4O/c1-23(18-8-3-2-4-9-18)19(24)17(12-21)14-22-13-16-7-5-6-15(10-16)11-20/h5-7,10,14,18,22H,2-4,8-9,11,13,20H2,1H3/b17-14-
InChIKeyXTRGSUPRMJOXGD-VKAVYKQESA-N
MW326.44 g/mol
LogP2.43
Rot. Bonds6

About (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide

(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide (PubChem CID 108830343) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
PubChem CID108830343
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
SMILESCN(C(=O)/C(C#N)=C\NCc1cccc(CN)c1)C1CCCCC1
InChIInChI=1S/C19H26N4O/c1-23(18-8-3-2-4-9-18)19(24)17(12-21)14-22-13-16-7-5-6-15(10-16)11-20/h5-7,10,14,18,22H,2-4,8-9,11,13,20H2,1H3/b17-14-
InChIKeyXTRGSUPRMJOXGD-VKAVYKQESA-N
XLogP2.43
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-3-[(3-bromophenyl)methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830541
(Z)-2-cyano-N-cyclohexyl-3-[(4-methoxyphenyl)methylamino]-N-methylprop-2-enamide
CID 108830273
(Z)-2-cyano-N-methyl-3-[(3-methylphenyl)methylamino]-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838711
(Z)-2-cyano-N-cyclohexyl-N-methyl-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108830422
(Z)-2-cyano-N-cyclohexyl-N-methyl-3-(propylamino)prop-2-enamide
CID 108830218
(Z)-2-cyano-N-cyclohexyl-3-(4-ethylanilino)-N-methylprop-2-enamide
CID 108830370
(Z)-3-(4-aminoanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830212
(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838449
(Z)-3-[benzyl(methyl)amino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830342
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849279
(Z)-2-cyano-N-cyclohexyl-3-(2,2-dimethoxyethylamino)-N-methylprop-2-enamide
CID 108830445
(Z)-2-cyano-N-cyclohexyl-N-methyl-3-(3-methylbutylamino)prop-2-enamide
CID 108830504

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide?
The IUPAC name of (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide (CID 108830343) is (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide.
What is the SMILES notation for (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide?
The canonical SMILES for (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide is CN(C(=O)/C(C#N)=C\NCc1cccc(CN)c1)C1CCCCC1.
What is the InChIKey of (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide?
The InChIKey is XTRGSUPRMJOXGD-VKAVYKQESA-N. The full InChI is InChI=1S/C19H26N4O/c1-23(18-8-3-2-4-9-18)19(24)17(12-21)14-22-13-16-7-5-6-15(10-16)11-20/h5-7,10,14,18,22H,2-4,8-9,11,13,20H2,1H3/b17-14-.
What are the key properties of (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide?
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide has a molecular weight of 326.44 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide is sourced from PubChem (CID 108830343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).