2-amino-3-[[4-[[[hydroxy-(3-methoxyanilino)methyl]amino]methyl]phenyl]methyl]-5,5-bis(3-methylbutyl)imidazol-4-one

C29H43N5O3 — CID 146763115

IUPAC2-amino-3-[[4-[[[hydroxy-(3-methoxyanilino)methyl]amino]methyl]phenyl]methyl]-5,5-bis(3-methylbutyl)imidazol-4-one
SMILESCOc1cccc(NC(O)NCc2ccc(CN3C(=O)C(CCC(C)C)(CCC(C)C)N=C3N)cc2)c1
InChIInChI=1S/C29H43N5O3/c1-20(2)13-15-29(16-14-21(3)4)26(35)34(27(30)33-29)19-23-11-9-22(10-12-23)18-31-28(36)32-24-7-6-8-25(17-24)37-5/h6-12,17,20-21,28,31-32,36H,13-16,18-19H2,1-5H3,(H2,30,33)
InChIKeyRPUVLZXHZFLCRV-UHFFFAOYSA-N
MW509.70 g/mol
LogP4.44
Rot. Bonds14

About 2-amino-3-[[4-[[[hydroxy-(3-methoxyanilino)methyl]amino]methyl]phenyl]methyl]-5,5-bis(3-methylbutyl)imidazol-4-one

2-amino-3-[[4-[[[hydroxy-(3-methoxyanilino)methyl]amino]methyl]phenyl]methyl]-5,5-bis(3-methylbutyl)imidazol-4-one (PubChem CID 146763115) has the molecular formula C29H43N5O3 and a molecular weight of 509.70 g/mol. Its IUPAC name is 2-amino-3-[[4-[[[hydroxy-(3-methoxyanilino)methyl]amino]methyl]phenyl]methyl]-5,5-bis(3-methylbutyl)imidazol-4-one.

Molecular Properties

Compound Name2-amino-3-[[4-[[[hydroxy-(3-methoxyanilino)methyl]amino]methyl]phenyl]methyl]-5,5-bis(3-methylbutyl)imidazol-4-one
PubChem CID146763115
Molecular FormulaC29H43N5O3
Molecular Weight509.70 g/mol
Exact Mass509.34
IUPAC Name2-amino-3-[[4-[[[hydroxy-(3-methoxyanilino)methyl]amino]methyl]phenyl]methyl]-5,5-bis(3-methylbutyl)imidazol-4-one
SMILESCOc1cccc(NC(O)NCc2ccc(CN3C(=O)C(CCC(C)C)(CCC(C)C)N=C3N)cc2)c1
InChIInChI=1S/C29H43N5O3/c1-20(2)13-15-29(16-14-21(3)4)26(35)34(27(30)33-29)19-23-11-9-22(10-12-23)18-31-28(36)32-24-7-6-8-25(17-24)37-5/h6-12,17,20-21,28,31-32,36H,13-16,18-19H2,1-5H3,(H2,30,33)
InChIKeyRPUVLZXHZFLCRV-UHFFFAOYSA-N
XLogP4.44
TPSA112.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.70
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[[4-[[2-amino-4-(cyclohexa-1,3-dien-1-ylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(3-methoxyphenyl)urea
CID 70325803
N-(3-methoxyphenyl)-2-[(4R)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 2510293
2-(3-methoxyanilino)-N-(3-methylbutyl)propanamide
CID 43112828
methyl 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690958
N-[3-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]-N'-(3,5-dichlorophenyl)propanediamide
CID 118017131
4-hydroxy-N-(3-methoxyphenyl)pentanamide
CID 79017987
3-methoxy-N-[(2S)-4-phenylbutan-2-yl]aniline
CID 29291478
1-(3-methoxyphenyl)-3-[(4-methylphenyl)methyl]urea
CID 3785527
2-(3-methoxyanilino)pentan-1-ol
CID 61050273
2-amino-3-[[3-(cyclopropen-1-yl)phenyl]methyl]-5-[(3-methoxyphenyl)methyl]-5-methylimidazol-4-one
CID 145462137
4-(aminomethyl)-N-(3-methoxyphenyl)benzamide
CID 16796099
methyl 2-(3-methoxyanilino)-3-methylpentanoate
CID 61319353

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[4-[[[hydroxy-(3-methoxyanilino)methyl]amino]methyl]phenyl]methyl]-5,5-bis(3-methylbutyl)imidazol-4-one?
The IUPAC name of 2-amino-3-[[4-[[[hydroxy-(3-methoxyanilino)methyl]amino]methyl]phenyl]methyl]-5,5-bis(3-methylbutyl)imidazol-4-one (CID 146763115) is 2-amino-3-[[4-[[[hydroxy-(3-methoxyanilino)methyl]amino]methyl]phenyl]methyl]-5,5-bis(3-methylbutyl)imidazol-4-one.
What is the SMILES notation for 2-amino-3-[[4-[[[hydroxy-(3-methoxyanilino)methyl]amino]methyl]phenyl]methyl]-5,5-bis(3-methylbutyl)imidazol-4-one?
The canonical SMILES for 2-amino-3-[[4-[[[hydroxy-(3-methoxyanilino)methyl]amino]methyl]phenyl]methyl]-5,5-bis(3-methylbutyl)imidazol-4-one is COc1cccc(NC(O)NCc2ccc(CN3C(=O)C(CCC(C)C)(CCC(C)C)N=C3N)cc2)c1.
What is the InChIKey of 2-amino-3-[[4-[[[hydroxy-(3-methoxyanilino)methyl]amino]methyl]phenyl]methyl]-5,5-bis(3-methylbutyl)imidazol-4-one?
The InChIKey is RPUVLZXHZFLCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N5O3/c1-20(2)13-15-29(16-14-21(3)4)26(35)34(27(30)33-29)19-23-11-9-22(10-12-23)18-31-28(36)32-24-7-6-8-25(17-24)37-5/h6-12,17,20-21,28,31-32,36H,13-16,18-19H2,1-5H3,(H2,30,33).
What are the key properties of 2-amino-3-[[4-[[[hydroxy-(3-methoxyanilino)methyl]amino]methyl]phenyl]methyl]-5,5-bis(3-methylbutyl)imidazol-4-one?
2-amino-3-[[4-[[[hydroxy-(3-methoxyanilino)methyl]amino]methyl]phenyl]methyl]-5,5-bis(3-methylbutyl)imidazol-4-one has a molecular weight of 509.70 g/mol, XLogP of 4.44, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[4-[[[hydroxy-(3-methoxyanilino)methyl]amino]methyl]phenyl]methyl]-5,5-bis(3-methylbutyl)imidazol-4-one is sourced from PubChem (CID 146763115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).