(Z)-N-(3-butoxypropyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide

C14H25N3O3 — CID 108837091

IUPAC(Z)-N-(3-butoxypropyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
SMILESCCCCOCCCNC(=O)/C(C#N)=C\N(C)CCO
InChIInChI=1S/C14H25N3O3/c1-3-4-9-20-10-5-6-16-14(19)13(11-15)12-17(2)7-8-18/h12,18H,3-10H2,1-2H3,(H,16,19)/b13-12-
InChIKeyMRBGGVIGNWZGIG-SEYXRHQNSA-N
MW283.37 g/mol
LogP0.64
Rot. Bonds11

About (Z)-N-(3-butoxypropyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide

(Z)-N-(3-butoxypropyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide (PubChem CID 108837091) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is (Z)-N-(3-butoxypropyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-butoxypropyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
PubChem CID108837091
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name(Z)-N-(3-butoxypropyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
SMILESCCCCOCCCNC(=O)/C(C#N)=C\N(C)CCO
InChIInChI=1S/C14H25N3O3/c1-3-4-9-20-10-5-6-16-14(19)13(11-15)12-17(2)7-8-18/h12,18H,3-10H2,1-2H3,(H,16,19)/b13-12-
InChIKeyMRBGGVIGNWZGIG-SEYXRHQNSA-N
XLogP0.64
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-3-[2-hydroxyethyl(methyl)amino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838956
(Z)-3-(N-benzylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108837106
(Z)-2-cyano-3-(dipropylamino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836738
(Z)-N-(3-butoxypropyl)-2-cyano-3-piperazin-1-ylprop-2-enamide
CID 108836899
(Z)-2-cyano-3-(dibutylamino)-N-propylprop-2-enamide
CID 108820332
(Z)-N-(3-butoxypropyl)-2-cyano-3-morpholin-4-ylprop-2-enamide
CID 108836963
(Z)-3-(4-bromoanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108836888
(Z)-N-(3-butoxypropyl)-2-cyano-3-(4-iodoanilino)prop-2-enamide
CID 108837167
ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]carbamate
CID 108834282
2-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylsulfanylbutanoic acid
CID 108836971
2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]acetic acid
CID 108843977
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methylanilino)prop-2-enamide
CID 108836903

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-butoxypropyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide?
The IUPAC name of (Z)-N-(3-butoxypropyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide (CID 108837091) is (Z)-N-(3-butoxypropyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-butoxypropyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide?
The canonical SMILES for (Z)-N-(3-butoxypropyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide is CCCCOCCCNC(=O)/C(C#N)=C\N(C)CCO.
What is the InChIKey of (Z)-N-(3-butoxypropyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide?
The InChIKey is MRBGGVIGNWZGIG-SEYXRHQNSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-3-4-9-20-10-5-6-16-14(19)13(11-15)12-17(2)7-8-18/h12,18H,3-10H2,1-2H3,(H,16,19)/b13-12-.
What are the key properties of (Z)-N-(3-butoxypropyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide?
(Z)-N-(3-butoxypropyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide has a molecular weight of 283.37 g/mol, XLogP of 0.64, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-butoxypropyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide is sourced from PubChem (CID 108837091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).