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

C18H28N2O2 — CID 82153003

IUPAC(Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-butylprop-2-enamide
SMILESCCCCNC(=O)/C=C\c1ccc(OCCC(C)C)c(N)c1
InChIInChI=1S/C18H28N2O2/c1-4-5-11-20-18(21)9-7-15-6-8-17(16(19)13-15)22-12-10-14(2)3/h6-9,13-14H,4-5,10-12,19H2,1-3H3,(H,20,21)/b9-7-
InChIKeyJVFHFGMQRUSVJQ-CLFYSBASSA-N
MW304.43 g/mol
LogP3.62
Rot. Bonds9

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

(Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-butylprop-2-enamide (PubChem CID 82153003) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is (Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-butylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-butylprop-2-enamide
PubChem CID82153003
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name(Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-butylprop-2-enamide
SMILESCCCCNC(=O)/C=C\c1ccc(OCCC(C)C)c(N)c1
InChIInChI=1S/C18H28N2O2/c1-4-5-11-20-18(21)9-7-15-6-8-17(16(19)13-15)22-12-10-14(2)3/h6-9,13-14H,4-5,10-12,19H2,1-3H3,(H,20,21)/b9-7-
InChIKeyJVFHFGMQRUSVJQ-CLFYSBASSA-N
XLogP3.62
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-hydroxypropyl)prop-2-enamide
CID 94759660
(Z)-3-(3-amino-4-propoxyphenyl)-N-pentylprop-2-enamide
CID 82152955
(Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-[2-(dimethylamino)ethyl]prop-2-enamide
CID 94759668
(Z)-3-(3-amino-4-propan-2-yloxyphenyl)-N-butylprop-2-enamide
CID 82152897
(Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-cyclopentylprop-2-enamide
CID 94759664
(Z)-3-[3-amino-4-[2-(dimethylamino)ethoxy]phenyl]-N-propylprop-2-enamide
CID 82153048
(Z)-3-(3-amino-4-propoxyphenyl)-N-[2-(2-hydroxyethoxy)ethyl]prop-2-enamide
CID 94759629
(Z)-3-(3-amino-4-propoxyphenyl)-N-butan-2-ylprop-2-enamide
CID 82152945
(Z)-3-[3-amino-4-[2-(dimethylamino)ethoxy]phenyl]-N-[2-(dimethylamino)ethyl]prop-2-enamide
CID 94759712
(Z)-3-(3-amino-4-butoxyphenyl)prop-2-enoic acid
CID 82152619
(E)-3-(3-amino-4-methylphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 39349426
(E)-3-(4-butoxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 52892563

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-butylprop-2-enamide?
The IUPAC name of (Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-butylprop-2-enamide (CID 82153003) is (Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-butylprop-2-enamide.
What is the SMILES notation for (Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-butylprop-2-enamide?
The canonical SMILES for (Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-butylprop-2-enamide is CCCCNC(=O)/C=C\c1ccc(OCCC(C)C)c(N)c1.
What is the InChIKey of (Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-butylprop-2-enamide?
The InChIKey is JVFHFGMQRUSVJQ-CLFYSBASSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-4-5-11-20-18(21)9-7-15-6-8-17(16(19)13-15)22-12-10-14(2)3/h6-9,13-14H,4-5,10-12,19H2,1-3H3,(H,20,21)/b9-7-.
What are the key properties of (Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-butylprop-2-enamide?
(Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-butylprop-2-enamide has a molecular weight of 304.43 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-butylprop-2-enamide is sourced from PubChem (CID 82153003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).