1-[4-amino-2-methoxy-N-(3-oxopentyl)-5-(prop-1-en-2-ylamino)anilino]pentan-3-one

C20H31N3O3 — CID 129227301

IUPAC1-[4-amino-2-methoxy-N-(3-oxopentyl)-5-(prop-1-en-2-ylamino)anilino]pentan-3-one
SMILESC=C(C)Nc1cc(N(CCC(=O)CC)CCC(=O)CC)c(OC)cc1N
InChIInChI=1S/C20H31N3O3/c1-6-15(24)8-10-23(11-9-16(25)7-2)19-13-18(22-14(3)4)17(21)12-20(19)26-5/h12-13,22H,3,6-11,21H2,1-2,4-5H3
InChIKeyXYOOQUNZXUNVOF-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.77
Rot. Bonds12

About 1-[4-amino-2-methoxy-N-(3-oxopentyl)-5-(prop-1-en-2-ylamino)anilino]pentan-3-one

1-[4-amino-2-methoxy-N-(3-oxopentyl)-5-(prop-1-en-2-ylamino)anilino]pentan-3-one (PubChem CID 129227301) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-[4-amino-2-methoxy-N-(3-oxopentyl)-5-(prop-1-en-2-ylamino)anilino]pentan-3-one.

Molecular Properties

Compound Name1-[4-amino-2-methoxy-N-(3-oxopentyl)-5-(prop-1-en-2-ylamino)anilino]pentan-3-one
PubChem CID129227301
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name1-[4-amino-2-methoxy-N-(3-oxopentyl)-5-(prop-1-en-2-ylamino)anilino]pentan-3-one
SMILESC=C(C)Nc1cc(N(CCC(=O)CC)CCC(=O)CC)c(OC)cc1N
InChIInChI=1S/C20H31N3O3/c1-6-15(24)8-10-23(11-9-16(25)7-2)19-13-18(22-14(3)4)17(21)12-20(19)26-5/h12-13,22H,3,6-11,21H2,1-2,4-5H3
InChIKeyXYOOQUNZXUNVOF-UHFFFAOYSA-N
XLogP3.77
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-5-[bis(3-methoxy-3-oxopropyl)amino]-4-methoxyphenyl]carbamic acid
CID 167055796
N-[2-amino-5-[bis(prop-2-enyl)amino]-4-methoxyphenyl]acetamide
CID 155148680
2-oxobutyl 3-(5-acetamido-4-amino-N-benzyl-2-methoxyanilino)propanoate
CID 155150518
methyl 3-(5-acetamido-4-amino-2-methoxy-N-methylanilino)propanoate
CID 155150487
4-[4-amino-N-(4-hydroxybutyl)-2-methoxy-5-(methylamino)anilino]butan-1-ol
CID 144755561
methyl N-(2-amino-4,5-dimethoxyphenyl)carbamate
CID 43551388
N-(2-amino-4,5-dimethoxyphenyl)-2-methylbutanamide
CID 43549148
N-(2-amino-4,5-dimethoxyphenyl)-2-ethylbutanamide
CID 28866736
N-[2-(5-amino-7-bromo-4-chlorobenzotriazol-2-yl)-5-[bis(prop-2-enyl)amino]-4-methoxyphenyl]acetamide
CID 91556015
3-(2,4-dimethoxy-N-prop-2-enylanilino)propanoic acid
CID 82317570
6-(4-amino-N-methylanilino)hexan-3-one;2,5-dimethoxybenzene-1,4-diamine;ethane;4-nitroaniline
CID 168924826
methyl 3-[5-acetamido-4-[(2,4-dinitro-5-thiocyanatophenyl)diazenyl]-2-methoxy-N-(3-methoxy-3-oxopropyl)anilino]propanoate
CID 155699051

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-methoxy-N-(3-oxopentyl)-5-(prop-1-en-2-ylamino)anilino]pentan-3-one?
The IUPAC name of 1-[4-amino-2-methoxy-N-(3-oxopentyl)-5-(prop-1-en-2-ylamino)anilino]pentan-3-one (CID 129227301) is 1-[4-amino-2-methoxy-N-(3-oxopentyl)-5-(prop-1-en-2-ylamino)anilino]pentan-3-one.
What is the SMILES notation for 1-[4-amino-2-methoxy-N-(3-oxopentyl)-5-(prop-1-en-2-ylamino)anilino]pentan-3-one?
The canonical SMILES for 1-[4-amino-2-methoxy-N-(3-oxopentyl)-5-(prop-1-en-2-ylamino)anilino]pentan-3-one is C=C(C)Nc1cc(N(CCC(=O)CC)CCC(=O)CC)c(OC)cc1N.
What is the InChIKey of 1-[4-amino-2-methoxy-N-(3-oxopentyl)-5-(prop-1-en-2-ylamino)anilino]pentan-3-one?
The InChIKey is XYOOQUNZXUNVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-6-15(24)8-10-23(11-9-16(25)7-2)19-13-18(22-14(3)4)17(21)12-20(19)26-5/h12-13,22H,3,6-11,21H2,1-2,4-5H3.
What are the key properties of 1-[4-amino-2-methoxy-N-(3-oxopentyl)-5-(prop-1-en-2-ylamino)anilino]pentan-3-one?
1-[4-amino-2-methoxy-N-(3-oxopentyl)-5-(prop-1-en-2-ylamino)anilino]pentan-3-one has a molecular weight of 361.49 g/mol, XLogP of 3.77, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-methoxy-N-(3-oxopentyl)-5-(prop-1-en-2-ylamino)anilino]pentan-3-one is sourced from PubChem (CID 129227301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).