(E)-3-[tert-butyl(3,3-dimethylbutyl)amino]-1-[4-(dipropylamino)phenyl]prop-2-en-1-one

C25H42N2O — CID 167113805

IUPAC(E)-3-[tert-butyl(3,3-dimethylbutyl)amino]-1-[4-(dipropylamino)phenyl]prop-2-en-1-one
SMILESCCCN(CCC)c1ccc(C(=O)/C=C/N(CCC(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C25H42N2O/c1-9-17-26(18-10-2)22-13-11-21(12-14-22)23(28)15-19-27(25(6,7)8)20-16-24(3,4)5/h11-15,19H,9-10,16-18,20H2,1-8H3/b19-15+
InChIKeyBXPHSTBYMIHTDO-XDJHFCHBSA-N
MW386.62 g/mol
LogP6.55
Rot. Bonds10

About (E)-3-[tert-butyl(3,3-dimethylbutyl)amino]-1-[4-(dipropylamino)phenyl]prop-2-en-1-one

(E)-3-[tert-butyl(3,3-dimethylbutyl)amino]-1-[4-(dipropylamino)phenyl]prop-2-en-1-one (PubChem CID 167113805) has the molecular formula C25H42N2O and a molecular weight of 386.62 g/mol. Its IUPAC name is (E)-3-[tert-butyl(3,3-dimethylbutyl)amino]-1-[4-(dipropylamino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[tert-butyl(3,3-dimethylbutyl)amino]-1-[4-(dipropylamino)phenyl]prop-2-en-1-one
PubChem CID167113805
Molecular FormulaC25H42N2O
Molecular Weight386.62 g/mol
Exact Mass386.33
IUPAC Name(E)-3-[tert-butyl(3,3-dimethylbutyl)amino]-1-[4-(dipropylamino)phenyl]prop-2-en-1-one
SMILESCCCN(CCC)c1ccc(C(=O)/C=C/N(CCC(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C25H42N2O/c1-9-17-26(18-10-2)22-13-11-21(12-14-22)23(28)15-19-27(25(6,7)8)20-16-24(3,4)5/h11-15,19H,9-10,16-18,20H2,1-8H3/b19-15+
InChIKeyBXPHSTBYMIHTDO-XDJHFCHBSA-N
XLogP6.55
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N,1-N,4-N,4-N-tetrapropylbenzene-1,4-diamine
CID 70004923
1-[4-(diethylamino)phenyl]but-2-en-1-one
CID 162367045
1-[4-(diethylamino)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 86039133
propan-2-yl 4-(dipropylamino)benzoate
CID 139770172
(Z)-3-[4-(diethylamino)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 122707390
N,N-dipropyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline
CID 59086832
3-[N-(3,3-dimethylbutyl)-4-methylanilino]propanoic acid
CID 54925474
(E)-3-[4-[(E)-3-[4-(diethylamino)phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 11574132
(E)-1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 21324463
[4-[4-(dipropylamino)phenoxy]carbonylphenyl] 4-acetyloxybenzoate
CID 122542341
4-[1-[4-(dipropylamino)phenyl]-6,6-diphenylhexa-1,3,5-trienyl]-N,N-dipropylaniline
CID 59989781
3-[4-(diethylamino)-N-propylanilino]propanoic acid
CID 82317732

Frequently Asked Questions

What is the IUPAC name of (E)-3-[tert-butyl(3,3-dimethylbutyl)amino]-1-[4-(dipropylamino)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[tert-butyl(3,3-dimethylbutyl)amino]-1-[4-(dipropylamino)phenyl]prop-2-en-1-one (CID 167113805) is (E)-3-[tert-butyl(3,3-dimethylbutyl)amino]-1-[4-(dipropylamino)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[tert-butyl(3,3-dimethylbutyl)amino]-1-[4-(dipropylamino)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[tert-butyl(3,3-dimethylbutyl)amino]-1-[4-(dipropylamino)phenyl]prop-2-en-1-one is CCCN(CCC)c1ccc(C(=O)/C=C/N(CCC(C)(C)C)C(C)(C)C)cc1.
What is the InChIKey of (E)-3-[tert-butyl(3,3-dimethylbutyl)amino]-1-[4-(dipropylamino)phenyl]prop-2-en-1-one?
The InChIKey is BXPHSTBYMIHTDO-XDJHFCHBSA-N. The full InChI is InChI=1S/C25H42N2O/c1-9-17-26(18-10-2)22-13-11-21(12-14-22)23(28)15-19-27(25(6,7)8)20-16-24(3,4)5/h11-15,19H,9-10,16-18,20H2,1-8H3/b19-15+.
What are the key properties of (E)-3-[tert-butyl(3,3-dimethylbutyl)amino]-1-[4-(dipropylamino)phenyl]prop-2-en-1-one?
(E)-3-[tert-butyl(3,3-dimethylbutyl)amino]-1-[4-(dipropylamino)phenyl]prop-2-en-1-one has a molecular weight of 386.62 g/mol, XLogP of 6.55, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[tert-butyl(3,3-dimethylbutyl)amino]-1-[4-(dipropylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 167113805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).