(Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-(3-hydroxypropyl)prop-2-enamide

C17H26N2O3 — CID 94759660

IUPAC(Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-(3-hydroxypropyl)prop-2-enamide
SMILESCC(C)CCOc1ccc(/C=C\C(=O)NCCCO)cc1N
InChIInChI=1S/C17H26N2O3/c1-13(2)8-11-22-16-6-4-14(12-15(16)18)5-7-17(21)19-9-3-10-20/h4-7,12-13,20H,3,8-11,18H2,1-2H3,(H,19,21)/b7-5-
InChIKeyPTVJCCXDGWETPT-ALCCZGGFSA-N
MW306.41 g/mol
LogP2.21
Rot. Bonds9

About (Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-(3-hydroxypropyl)prop-2-enamide

(Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-(3-hydroxypropyl)prop-2-enamide (PubChem CID 94759660) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is (Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-(3-hydroxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-(3-hydroxypropyl)prop-2-enamide
PubChem CID94759660
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name(Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-(3-hydroxypropyl)prop-2-enamide
SMILESCC(C)CCOc1ccc(/C=C\C(=O)NCCCO)cc1N
InChIInChI=1S/C17H26N2O3/c1-13(2)8-11-22-16-6-4-14(12-15(16)18)5-7-17(21)19-9-3-10-20/h4-7,12-13,20H,3,8-11,18H2,1-2H3,(H,19,21)/b7-5-
InChIKeyPTVJCCXDGWETPT-ALCCZGGFSA-N
XLogP2.21
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-butylprop-2-enamide
CID 82153003
(Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-[2-(dimethylamino)ethyl]prop-2-enamide
CID 94759668
(Z)-3-(3-amino-4-propoxyphenyl)-N-pentylprop-2-enamide
CID 82152955
(Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-cyclopentylprop-2-enamide
CID 94759664
(Z)-3-(3-amino-4-propoxyphenyl)-N-[2-(2-hydroxyethoxy)ethyl]prop-2-enamide
CID 94759629
(Z)-3-(3-amino-4-propan-2-yloxyphenyl)-N-butylprop-2-enamide
CID 82152897
(Z)-3-[3-amino-4-[2-(dimethylamino)ethoxy]phenyl]-N-[2-(dimethylamino)ethyl]prop-2-enamide
CID 94759712
(Z)-3-(3-amino-4-prop-2-enoxyphenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 82153029
(E)-3-(3-amino-4-methylphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 39349426
(Z)-3-[3-amino-4-[2-(dimethylamino)ethoxy]phenyl]-N-propylprop-2-enamide
CID 82153048
3-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2932857
3-amino-4-(3-methylbutoxy)benzaldehyde
CID 82057087

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-(3-hydroxypropyl)prop-2-enamide?
The IUPAC name of (Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-(3-hydroxypropyl)prop-2-enamide (CID 94759660) is (Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-(3-hydroxypropyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-(3-hydroxypropyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-(3-hydroxypropyl)prop-2-enamide is CC(C)CCOc1ccc(/C=C\C(=O)NCCCO)cc1N.
What is the InChIKey of (Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-(3-hydroxypropyl)prop-2-enamide?
The InChIKey is PTVJCCXDGWETPT-ALCCZGGFSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-13(2)8-11-22-16-6-4-14(12-15(16)18)5-7-17(21)19-9-3-10-20/h4-7,12-13,20H,3,8-11,18H2,1-2H3,(H,19,21)/b7-5-.
What are the key properties of (Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-(3-hydroxypropyl)prop-2-enamide?
(Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-(3-hydroxypropyl)prop-2-enamide has a molecular weight of 306.41 g/mol, XLogP of 2.21, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-(3-hydroxypropyl)prop-2-enamide is sourced from PubChem (CID 94759660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).