(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide

C17H21N3O4 — CID 108841544

IUPAC(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide
SMILESN#C/C(=C/NCCCCCO)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H21N3O4/c18-9-14(11-19-6-2-1-3-7-21)17(22)20-10-13-4-5-15-16(8-13)24-12-23-15/h4-5,8,11,19,21H,1-3,6-7,10,12H2,(H,20,22)/b14-11-
InChIKeyPCWDAPUWFWMTTE-KAMYIIQDSA-N
MW331.37 g/mol
LogP1.19
Rot. Bonds9

About (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide

(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide (PubChem CID 108841544) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide
PubChem CID108841544
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide
SMILESN#C/C(=C/NCCCCCO)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H21N3O4/c18-9-14(11-19-6-2-1-3-7-21)17(22)20-10-13-4-5-15-16(8-13)24-12-23-15/h4-5,8,11,19,21H,1-3,6-7,10,12H2,(H,20,22)/b14-11-
InChIKeyPCWDAPUWFWMTTE-KAMYIIQDSA-N
XLogP1.19
TPSA103.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(pentylamino)prop-2-enamide
CID 108841508
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]prop-2-enamide
CID 108841387
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide
CID 108841696
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108841413
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide
CID 108841488
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enamide
CID 108841409
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylanilino)-2-cyanoprop-2-enamide
CID 108841384
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[3-(dimethylamino)anilino]prop-2-enamide
CID 108841578
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enamide
CID 108841591
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 17280259
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enamide
CID 108841706
(E)-3-(1,3-benzodioxol-5-ylamino)-N-benzyl-2-cyanoprop-2-enamide
CID 7459698

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide?
The IUPAC name of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide (CID 108841544) is (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide is N#C/C(=C/NCCCCCO)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide?
The InChIKey is PCWDAPUWFWMTTE-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H21N3O4/c18-9-14(11-19-6-2-1-3-7-21)17(22)20-10-13-4-5-15-16(8-13)24-12-23-15/h4-5,8,11,19,21H,1-3,6-7,10,12H2,(H,20,22)/b14-11-.
What are the key properties of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide?
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide has a molecular weight of 331.37 g/mol, XLogP of 1.19, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide is sourced from PubChem (CID 108841544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).