1-[[4-[[2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]phenyl]methyl]cyclohexane-1-carboxamide

C27H37N3O3 — CID 69229937

IUPAC1-[[4-[[2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]phenyl]methyl]cyclohexane-1-carboxamide
SMILESCC(C)(C)Oc1ccc(CC(N)C(=O)Nc2ccc(CC3(C(N)=O)CCCCC3)cc2)cc1
InChIInChI=1S/C27H37N3O3/c1-26(2,3)33-22-13-9-19(10-14-22)17-23(28)24(31)30-21-11-7-20(8-12-21)18-27(25(29)32)15-5-4-6-16-27/h7-14,23H,4-6,15-18,28H2,1-3H3,(H2,29,32)(H,30,31)
InChIKeyMQTVBLPXGALCIG-UHFFFAOYSA-N
MW451.61 g/mol
LogP4.35
Rot. Bonds8

About 1-[[4-[[2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]phenyl]methyl]cyclohexane-1-carboxamide

1-[[4-[[2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]phenyl]methyl]cyclohexane-1-carboxamide (PubChem CID 69229937) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is 1-[[4-[[2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]phenyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[[4-[[2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]phenyl]methyl]cyclohexane-1-carboxamide
PubChem CID69229937
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Name1-[[4-[[2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]phenyl]methyl]cyclohexane-1-carboxamide
SMILESCC(C)(C)Oc1ccc(CC(N)C(=O)Nc2ccc(CC3(C(N)=O)CCCCC3)cc2)cc1
InChIInChI=1S/C27H37N3O3/c1-26(2,3)33-22-13-9-19(10-14-22)17-23(28)24(31)30-21-11-7-20(8-12-21)18-27(25(29)32)15-5-4-6-16-27/h7-14,23H,4-6,15-18,28H2,1-3H3,(H2,29,32)(H,30,31)
InChIKeyMQTVBLPXGALCIG-UHFFFAOYSA-N
XLogP4.35
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[[4-[[2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]phenyl]methyl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

1-[(4-methoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 69475295
(2S)-2-amino-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide;hydrochloride
CID 119305650
ethyl 2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate;hydrochloride
CID 131714055
2-amino-N-[4-[(cyclohexylamino)methyl]phenyl]-3-(4-methoxyphenyl)propanamide
CID 69229388
2-ethyl-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanamide
CID 110481366
[4-[(2S)-2-amino-3-(4-methoxyanilino)-3-oxopropyl]phenyl]boronic acid
CID 169082247
tert-butyl 4-[(2-amino-3-phenylpropanoyl)amino]benzenecarboperoxoate
CID 174598628
(2S)-2-amino-N-(4-tert-butylphenyl)-3-phenylpropanamide
CID 22691217
2-amino-N-(4-phenoxyphenyl)-3-phenylpropanamide
CID 43841950
1-[[4-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxylic acid
CID 62740964
2-methylbut-3-en-2-yl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 102467002
4-(methoxymethyl)-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]piperidine-4-carboxamide
CID 120626064

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]phenyl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-[[4-[[2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]phenyl]methyl]cyclohexane-1-carboxamide (CID 69229937) is 1-[[4-[[2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]phenyl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[[4-[[2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]phenyl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-[[4-[[2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]phenyl]methyl]cyclohexane-1-carboxamide is CC(C)(C)Oc1ccc(CC(N)C(=O)Nc2ccc(CC3(C(N)=O)CCCCC3)cc2)cc1.
What is the InChIKey of 1-[[4-[[2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]phenyl]methyl]cyclohexane-1-carboxamide?
The InChIKey is MQTVBLPXGALCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-26(2,3)33-22-13-9-19(10-14-22)17-23(28)24(31)30-21-11-7-20(8-12-21)18-27(25(29)32)15-5-4-6-16-27/h7-14,23H,4-6,15-18,28H2,1-3H3,(H2,29,32)(H,30,31).
What are the key properties of 1-[[4-[[2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]phenyl]methyl]cyclohexane-1-carboxamide?
1-[[4-[[2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]phenyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 451.61 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]phenyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 69229937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).