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

C18H29N3O2 — CID 94759668

IUPAC(Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-[2-(dimethylamino)ethyl]prop-2-enamide
SMILESCC(C)CCOc1ccc(/C=C\C(=O)NCCN(C)C)cc1N
InChIInChI=1S/C18H29N3O2/c1-14(2)9-12-23-17-7-5-15(13-16(17)19)6-8-18(22)20-10-11-21(3)4/h5-8,13-14H,9-12,19H2,1-4H3,(H,20,22)/b8-6-
InChIKeyWZNBGIKMANFHNH-VURMDHGXSA-N
MW319.45 g/mol
LogP2.38
Rot. Bonds9

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

(Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-[2-(dimethylamino)ethyl]prop-2-enamide (PubChem CID 94759668) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is (Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-[2-(dimethylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-[2-(dimethylamino)ethyl]prop-2-enamide
PubChem CID94759668
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name(Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-[2-(dimethylamino)ethyl]prop-2-enamide
SMILESCC(C)CCOc1ccc(/C=C\C(=O)NCCN(C)C)cc1N
InChIInChI=1S/C18H29N3O2/c1-14(2)9-12-23-17-7-5-15(13-16(17)19)6-8-18(22)20-10-11-21(3)4/h5-8,13-14H,9-12,19H2,1-4H3,(H,20,22)/b8-6-
InChIKeyWZNBGIKMANFHNH-VURMDHGXSA-N
XLogP2.38
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[2-(dimethylamino)ethoxy]phenyl]-N-[2-(dimethylamino)ethyl]prop-2-enamide
CID 94759712
(Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-butylprop-2-enamide
CID 82153003
(Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-(3-hydroxypropyl)prop-2-enamide
CID 94759660
(Z)-3-(3-amino-4-propan-2-yloxyphenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide
CID 82152915
(Z)-3-[3-amino-4-[2-(dimethylamino)ethoxy]phenyl]-N-propylprop-2-enamide
CID 82153048
(Z)-3-(3-amino-4-prop-2-enoxyphenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 82153029
(Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-cyclopentylprop-2-enamide
CID 94759664
(Z)-3-(3-amino-4-propoxyphenyl)-N-pentylprop-2-enamide
CID 82152955
(E)-3-(3-amino-4-methylphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 39349426
(Z)-3-(3-amino-4-propoxyphenyl)-N-[2-(2-hydroxyethoxy)ethyl]prop-2-enamide
CID 94759629
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-[2-(dimethylamino)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-[2-(dimethylamino)ethyl]prop-2-enamide (CID 94759668) is (Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-[2-(dimethylamino)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-[2-(dimethylamino)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-[2-(dimethylamino)ethyl]prop-2-enamide is CC(C)CCOc1ccc(/C=C\C(=O)NCCN(C)C)cc1N.
What is the InChIKey of (Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-[2-(dimethylamino)ethyl]prop-2-enamide?
The InChIKey is WZNBGIKMANFHNH-VURMDHGXSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-14(2)9-12-23-17-7-5-15(13-16(17)19)6-8-18(22)20-10-11-21(3)4/h5-8,13-14H,9-12,19H2,1-4H3,(H,20,22)/b8-6-.
What are the key properties of (Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-[2-(dimethylamino)ethyl]prop-2-enamide?
(Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-[2-(dimethylamino)ethyl]prop-2-enamide has a molecular weight of 319.45 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 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-[2-(dimethylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 94759668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).