(Z)-3-(3-butoxypropylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide

C17H27N3O2 — CID 108861076

IUPAC(Z)-3-(3-butoxypropylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
SMILESC=CCN(CC=C)C(=O)/C(C#N)=C\NCCCOCCCC
InChIInChI=1S/C17H27N3O2/c1-4-7-12-22-13-8-9-19-15-16(14-18)17(21)20(10-5-2)11-6-3/h5-6,15,19H,2-4,7-13H2,1H3/b16-15-
InChIKeyBQPCEXJHSQBEGE-NXVVXOECSA-N
MW305.42 g/mol
LogP2.39
Rot. Bonds13

About (Z)-3-(3-butoxypropylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide

(Z)-3-(3-butoxypropylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide (PubChem CID 108861076) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is (Z)-3-(3-butoxypropylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-butoxypropylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
PubChem CID108861076
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name(Z)-3-(3-butoxypropylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
SMILESC=CCN(CC=C)C(=O)/C(C#N)=C\NCCCOCCCC
InChIInChI=1S/C17H27N3O2/c1-4-7-12-22-13-8-9-19-15-16(14-18)17(21)20(10-5-2)11-6-3/h5-6,15,19H,2-4,7-13H2,1H3/b16-15-
InChIKeyBQPCEXJHSQBEGE-NXVVXOECSA-N
XLogP2.39
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.39
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-(pentylamino)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861176
(Z)-2-cyano-N,N-bis(prop-2-enyl)-3-(propylamino)prop-2-enamide
CID 108861031
4-[[(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108861100
(Z)-3-(3-butoxypropylamino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830263
2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]acetic acid
CID 108843977
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(pentylamino)prop-2-enamide
CID 108844450
(Z)-3-(butan-2-ylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861069
(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861367
(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861360
ethyl 1-[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
CID 108831009
(Z)-2-cyano-N-(3-ethoxypropyl)-3-(3-formamidopropylamino)prop-2-enamide
CID 108834142
methyl 2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851437

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-butoxypropylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide?
The IUPAC name of (Z)-3-(3-butoxypropylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide (CID 108861076) is (Z)-3-(3-butoxypropylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-butoxypropylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(3-butoxypropylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide is C=CCN(CC=C)C(=O)/C(C#N)=C\NCCCOCCCC.
What is the InChIKey of (Z)-3-(3-butoxypropylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide?
The InChIKey is BQPCEXJHSQBEGE-NXVVXOECSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-4-7-12-22-13-8-9-19-15-16(14-18)17(21)20(10-5-2)11-6-3/h5-6,15,19H,2-4,7-13H2,1H3/b16-15-.
What are the key properties of (Z)-3-(3-butoxypropylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide?
(Z)-3-(3-butoxypropylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide has a molecular weight of 305.42 g/mol, XLogP of 2.39, 13 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,N-bis(prop-2-enyl)prop-2-enamide is sourced from PubChem (CID 108861076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).