(Z)-N-benzyl-2-cyano-3-(3-hydroxypropylamino)-N-propan-2-ylprop-2-enamide

C17H23N3O2 — CID 108830012

IUPAC(Z)-N-benzyl-2-cyano-3-(3-hydroxypropylamino)-N-propan-2-ylprop-2-enamide
SMILESCC(C)N(Cc1ccccc1)C(=O)/C(C#N)=C\NCCCO
InChIInChI=1S/C17H23N3O2/c1-14(2)20(13-15-7-4-3-5-8-15)17(22)16(11-18)12-19-9-6-10-21/h3-5,7-8,12,14,19,21H,6,9-10,13H2,1-2H3/b16-12-
InChIKeyQIFQZMBIFFSQKV-VBKFSLOCSA-N
MW301.39 g/mol
LogP1.80
Rot. Bonds8

About (Z)-N-benzyl-2-cyano-3-(3-hydroxypropylamino)-N-propan-2-ylprop-2-enamide

(Z)-N-benzyl-2-cyano-3-(3-hydroxypropylamino)-N-propan-2-ylprop-2-enamide (PubChem CID 108830012) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is (Z)-N-benzyl-2-cyano-3-(3-hydroxypropylamino)-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzyl-2-cyano-3-(3-hydroxypropylamino)-N-propan-2-ylprop-2-enamide
PubChem CID108830012
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name(Z)-N-benzyl-2-cyano-3-(3-hydroxypropylamino)-N-propan-2-ylprop-2-enamide
SMILESCC(C)N(Cc1ccccc1)C(=O)/C(C#N)=C\NCCCO
InChIInChI=1S/C17H23N3O2/c1-14(2)20(13-15-7-4-3-5-8-15)17(22)16(11-18)12-19-9-6-10-21/h3-5,7-8,12,14,19,21H,6,9-10,13H2,1-2H3/b16-12-
InChIKeyQIFQZMBIFFSQKV-VBKFSLOCSA-N
XLogP1.80
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.80
H-Bond Donors ≤ 52
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

4-[[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108829914
(Z)-N-benzyl-2-cyano-3-[2-(diethylamino)ethylamino]-N-propan-2-ylprop-2-enamide
CID 108829996
(Z)-N-benzyl-2-cyano-3-(2,2-dimethoxyethylamino)-N-propan-2-ylprop-2-enamide
CID 108830072
(Z)-N-benzyl-3-[(4-chlorophenyl)methylamino]-2-cyano-N-propan-2-ylprop-2-enamide
CID 108829897
(Z)-N-benzyl-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propan-2-ylprop-2-enamide
CID 108830179
(Z)-3-(4-acetylanilino)-N-benzyl-2-cyano-N-propan-2-ylprop-2-enamide
CID 108829942
(Z)-N-benzyl-2-cyano-3-(2-ethylanilino)-N-propan-2-ylprop-2-enamide
CID 108830077
(Z)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)-N-propan-2-ylprop-2-enamide
CID 108830120
(Z)-N-benzyl-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide
CID 108830112
(Z)-N-benzyl-2-cyano-N-propan-2-yl-3-(1,3-thiazol-2-ylamino)prop-2-enamide
CID 108829976
(Z)-N-benzyl-2-cyano-3-(2,5-difluoroanilino)-N-propan-2-ylprop-2-enamide
CID 108830150
(Z)-N-benzyl-3-(N-benzylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108830051

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzyl-2-cyano-3-(3-hydroxypropylamino)-N-propan-2-ylprop-2-enamide?
The IUPAC name of (Z)-N-benzyl-2-cyano-3-(3-hydroxypropylamino)-N-propan-2-ylprop-2-enamide (CID 108830012) is (Z)-N-benzyl-2-cyano-3-(3-hydroxypropylamino)-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (Z)-N-benzyl-2-cyano-3-(3-hydroxypropylamino)-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (Z)-N-benzyl-2-cyano-3-(3-hydroxypropylamino)-N-propan-2-ylprop-2-enamide is CC(C)N(Cc1ccccc1)C(=O)/C(C#N)=C\NCCCO.
What is the InChIKey of (Z)-N-benzyl-2-cyano-3-(3-hydroxypropylamino)-N-propan-2-ylprop-2-enamide?
The InChIKey is QIFQZMBIFFSQKV-VBKFSLOCSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-14(2)20(13-15-7-4-3-5-8-15)17(22)16(11-18)12-19-9-6-10-21/h3-5,7-8,12,14,19,21H,6,9-10,13H2,1-2H3/b16-12-.
What are the key properties of (Z)-N-benzyl-2-cyano-3-(3-hydroxypropylamino)-N-propan-2-ylprop-2-enamide?
(Z)-N-benzyl-2-cyano-3-(3-hydroxypropylamino)-N-propan-2-ylprop-2-enamide has a molecular weight of 301.39 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzyl-2-cyano-3-(3-hydroxypropylamino)-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 108830012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).