(Z)-3-(3-butoxypropylamino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide

C18H31N3O2 — CID 108830263

IUPAC(Z)-3-(3-butoxypropylamino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
SMILESCCCCOCCCN/C=C(/C#N)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C18H31N3O2/c1-3-4-12-23-13-8-11-20-15-16(14-19)18(22)21(2)17-9-6-5-7-10-17/h15,17,20H,3-13H2,1-2H3/b16-15-
InChIKeyUONFSNATCDMKPS-NXVVXOECSA-N
MW321.47 g/mol
LogP2.98
Rot. Bonds10

About (Z)-3-(3-butoxypropylamino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide

(Z)-3-(3-butoxypropylamino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide (PubChem CID 108830263) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is (Z)-3-(3-butoxypropylamino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-butoxypropylamino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
PubChem CID108830263
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name(Z)-3-(3-butoxypropylamino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
SMILESCCCCOCCCN/C=C(/C#N)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C18H31N3O2/c1-3-4-12-23-13-8-11-20-15-16(14-19)18(22)21(2)17-9-6-5-7-10-17/h15,17,20H,3-13H2,1-2H3/b16-15-
InChIKeyUONFSNATCDMKPS-NXVVXOECSA-N
XLogP2.98
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-N-cyclohexyl-N-methyl-3-(propylamino)prop-2-enamide
CID 108830218
(Z)-2-cyano-N-cyclohexyl-N-methyl-3-(3-propan-2-yloxypropylamino)prop-2-enamide
CID 108830394
ethyl 3-[[(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]amino]propanoate
CID 108830528
(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
(Z)-2-cyano-N-cyclohexyl-3-(2,2-diethoxyethylamino)-N-methylprop-2-enamide
CID 108830565
(Z)-3-(3-butoxypropylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861076
(Z)-3-[butyl(methyl)amino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830427
(Z)-2-cyano-N-cyclohexyl-3-[(4-methoxyphenyl)methylamino]-N-methylprop-2-enamide
CID 108830273
(Z)-2-cyano-N-cyclohexyl-3-(cyclopropylamino)-N-methylprop-2-enamide
CID 108830473
(Z)-3-(butan-2-ylamino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830256
(Z)-2-cyano-N-cyclohexyl-3-(3-ethoxypropylamino)prop-2-enamide
CID 108831372

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-butoxypropylamino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide?
The IUPAC name of (Z)-3-(3-butoxypropylamino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide (CID 108830263) is (Z)-3-(3-butoxypropylamino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide.
What is the SMILES notation for (Z)-3-(3-butoxypropylamino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide?
The canonical SMILES for (Z)-3-(3-butoxypropylamino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide is CCCCOCCCN/C=C(/C#N)C(=O)N(C)C1CCCCC1.
What is the InChIKey of (Z)-3-(3-butoxypropylamino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide?
The InChIKey is UONFSNATCDMKPS-NXVVXOECSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-3-4-12-23-13-8-11-20-15-16(14-19)18(22)21(2)17-9-6-5-7-10-17/h15,17,20H,3-13H2,1-2H3/b16-15-.
What are the key properties of (Z)-3-(3-butoxypropylamino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide?
(Z)-3-(3-butoxypropylamino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide has a molecular weight of 321.47 g/mol, XLogP of 2.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-butoxypropylamino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide is sourced from PubChem (CID 108830263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).