1-(4-amino-3-methoxyphenyl)-7-[ethyl-[ethyl(methyl)amino]amino]heptan-2-one;3-(cyclobutylmethoxy)but-3-en-2-one;propane

C31H55N3O4 — CID 145478501

IUPAC1-(4-amino-3-methoxyphenyl)-7-[ethyl-[ethyl(methyl)amino]amino]heptan-2-one;3-(cyclobutylmethoxy)but-3-en-2-one;propane
SMILESC=C(OCC1CCC1)C(C)=O.CCC.CCN(C)N(CC)CCCCCC(=O)Cc1ccc(N)c(OC)c1
InChIInChI=1S/C19H33N3O2.C9H14O2.C3H8/c1-5-21(3)22(6-2)13-9-7-8-10-17(23)14-16-11-12-18(20)19(15-16)24-4;1-7(10)8(2)11-6-9-4-3-5-9;1-3-2/h11-12,15H,5-10,13-14,20H2,1-4H3;9H,2-6H2,1H3;3H2,1-2H3
InChIKeyROXRLRCDJDSWHD-UHFFFAOYSA-N
MW533.80 g/mol
LogP6.46
Rot. Bonds16

About 1-(4-amino-3-methoxyphenyl)-7-[ethyl-[ethyl(methyl)amino]amino]heptan-2-one;3-(cyclobutylmethoxy)but-3-en-2-one;propane

1-(4-amino-3-methoxyphenyl)-7-[ethyl-[ethyl(methyl)amino]amino]heptan-2-one;3-(cyclobutylmethoxy)but-3-en-2-one;propane (PubChem CID 145478501) has the molecular formula C31H55N3O4 and a molecular weight of 533.80 g/mol. Its IUPAC name is 1-(4-amino-3-methoxyphenyl)-7-[ethyl-[ethyl(methyl)amino]amino]heptan-2-one;3-(cyclobutylmethoxy)but-3-en-2-one;propane.

Molecular Properties

Compound Name1-(4-amino-3-methoxyphenyl)-7-[ethyl-[ethyl(methyl)amino]amino]heptan-2-one;3-(cyclobutylmethoxy)but-3-en-2-one;propane
PubChem CID145478501
Molecular FormulaC31H55N3O4
Molecular Weight533.80 g/mol
Exact Mass533.42
IUPAC Name1-(4-amino-3-methoxyphenyl)-7-[ethyl-[ethyl(methyl)amino]amino]heptan-2-one;3-(cyclobutylmethoxy)but-3-en-2-one;propane
SMILESC=C(OCC1CCC1)C(C)=O.CCC.CCN(C)N(CC)CCCCCC(=O)Cc1ccc(N)c(OC)c1
InChIInChI=1S/C19H33N3O2.C9H14O2.C3H8/c1-5-21(3)22(6-2)13-9-7-8-10-17(23)14-16-11-12-18(20)19(15-16)24-4;1-7(10)8(2)11-6-9-4-3-5-9;1-3-2/h11-12,15H,5-10,13-14,20H2,1-4H3;9H,2-6H2,1H3;3H2,1-2H3
InChIKeyROXRLRCDJDSWHD-UHFFFAOYSA-N
XLogP6.46
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.80
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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1-(3,4-dimethoxyphenyl)heptan-2-one
CID 61056663
2-(4-amino-3-methoxyphenyl)-1-piperazin-1-ylethanone
CID 141462350
1-(3-bromo-4-methoxyphenyl)-4-piperidin-4-ylbutan-2-one
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1-(3-bromo-4-methoxyphenyl)-3-piperidin-3-ylpropan-2-one
CID 116564329
1-(3,4-dimethoxyphenyl)-3-piperidin-4-ylpropan-2-one;hydrochloride
CID 67928685
4-[2-(diethylamino)ethyl]-2-methoxyaniline
CID 89182820
1-(3,4-dimethoxyphenyl)-4-methylidenehexan-2-one
CID 66045753
4-[[cyclobutylmethyl(ethyl)amino]methyl]-2-methoxybenzoic acid
CID 107402347
oxan-4-ylmethyl 4-amino-3-methoxybenzoate
CID 104783939
cyclopentylmethyl 2-amino-3,5-dimethoxybenzoate
CID 115604510

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-methoxyphenyl)-7-[ethyl-[ethyl(methyl)amino]amino]heptan-2-one;3-(cyclobutylmethoxy)but-3-en-2-one;propane?
The IUPAC name of 1-(4-amino-3-methoxyphenyl)-7-[ethyl-[ethyl(methyl)amino]amino]heptan-2-one;3-(cyclobutylmethoxy)but-3-en-2-one;propane (CID 145478501) is 1-(4-amino-3-methoxyphenyl)-7-[ethyl-[ethyl(methyl)amino]amino]heptan-2-one;3-(cyclobutylmethoxy)but-3-en-2-one;propane.
What is the SMILES notation for 1-(4-amino-3-methoxyphenyl)-7-[ethyl-[ethyl(methyl)amino]amino]heptan-2-one;3-(cyclobutylmethoxy)but-3-en-2-one;propane?
The canonical SMILES for 1-(4-amino-3-methoxyphenyl)-7-[ethyl-[ethyl(methyl)amino]amino]heptan-2-one;3-(cyclobutylmethoxy)but-3-en-2-one;propane is C=C(OCC1CCC1)C(C)=O.CCC.CCN(C)N(CC)CCCCCC(=O)Cc1ccc(N)c(OC)c1.
What is the InChIKey of 1-(4-amino-3-methoxyphenyl)-7-[ethyl-[ethyl(methyl)amino]amino]heptan-2-one;3-(cyclobutylmethoxy)but-3-en-2-one;propane?
The InChIKey is ROXRLRCDJDSWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O2.C9H14O2.C3H8/c1-5-21(3)22(6-2)13-9-7-8-10-17(23)14-16-11-12-18(20)19(15-16)24-4;1-7(10)8(2)11-6-9-4-3-5-9;1-3-2/h11-12,15H,5-10,13-14,20H2,1-4H3;9H,2-6H2,1H3;3H2,1-2H3.
What are the key properties of 1-(4-amino-3-methoxyphenyl)-7-[ethyl-[ethyl(methyl)amino]amino]heptan-2-one;3-(cyclobutylmethoxy)but-3-en-2-one;propane?
1-(4-amino-3-methoxyphenyl)-7-[ethyl-[ethyl(methyl)amino]amino]heptan-2-one;3-(cyclobutylmethoxy)but-3-en-2-one;propane has a molecular weight of 533.80 g/mol, XLogP of 6.46, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-methoxyphenyl)-7-[ethyl-[ethyl(methyl)amino]amino]heptan-2-one;3-(cyclobutylmethoxy)but-3-en-2-one;propane is sourced from PubChem (CID 145478501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).