formaldehyde;methanamine;1-methyl-4-phenoxybenzene;2-(propan-2-ylamino)butanoic acid

C23H36N2O5 — CID 163224913

IUPACformaldehyde;methanamine;1-methyl-4-phenoxybenzene;2-(propan-2-ylamino)butanoic acid
SMILESC=O.C=O.CCC(NC(C)C)C(=O)O.CN.Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C13H12O.C7H15NO2.CH5N.2CH2O/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12;1-4-6(7(9)10)8-5(2)3;3*1-2/h2-10H,1H3;5-6,8H,4H2,1-3H3,(H,9,10);2H2,1H3;2*1H2
InChIKeyFNVWQFPMPJQZQR-UHFFFAOYSA-N
MW420.55 g/mol
LogP3.84
Rot. Bonds6

About formaldehyde;methanamine;1-methyl-4-phenoxybenzene;2-(propan-2-ylamino)butanoic acid

formaldehyde;methanamine;1-methyl-4-phenoxybenzene;2-(propan-2-ylamino)butanoic acid (PubChem CID 163224913) has the molecular formula C23H36N2O5 and a molecular weight of 420.55 g/mol. Its IUPAC name is formaldehyde;methanamine;1-methyl-4-phenoxybenzene;2-(propan-2-ylamino)butanoic acid.

Molecular Properties

Compound Nameformaldehyde;methanamine;1-methyl-4-phenoxybenzene;2-(propan-2-ylamino)butanoic acid
PubChem CID163224913
Molecular FormulaC23H36N2O5
Molecular Weight420.55 g/mol
Exact Mass420.26
IUPAC Nameformaldehyde;methanamine;1-methyl-4-phenoxybenzene;2-(propan-2-ylamino)butanoic acid
SMILESC=O.C=O.CCC(NC(C)C)C(=O)O.CN.Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C13H12O.C7H15NO2.CH5N.2CH2O/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12;1-4-6(7(9)10)8-5(2)3;3*1-2/h2-10H,1H3;5-6,8H,4H2,1-3H3,(H,9,10);2H2,1H3;2*1H2
InChIKeyFNVWQFPMPJQZQR-UHFFFAOYSA-N
XLogP3.84
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid
CID 82100133
2-[2-(4-methylphenoxy)propanoylamino]butanoic acid
CID 43387334
[4-(4-methylphenoxy)phenyl]-(4-phenoxyphenyl)methanone
CID 139804572
1-methyl-4-phenoxybenzene;phthalic acid
CID 70486584
methyl 2-(4-phenoxyphenyl)butanoate
CID 141066175
methyl 4-(4-methylphenoxy)-2-(propan-2-ylamino)butanoate
CID 55142996
2-methyl-N-[2-(4-phenoxyphenyl)ethyl]butanamide
CID 126657315
3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]pentanoic acid
CID 4517788
(2S)-2-[4-(4-methylphenoxy)phenoxy]propanoic acid
CID 92960697
2-[(2-methyl-1-phenylpropyl)amino]butanoic acid
CID 113292394
2-[(2-methyl-4-phenoxybutanoyl)amino]butanoic acid
CID 119224246
2-[1-(4-propan-2-yloxyphenyl)ethylamino]butanoic acid
CID 115352442

Frequently Asked Questions

What is the IUPAC name of formaldehyde;methanamine;1-methyl-4-phenoxybenzene;2-(propan-2-ylamino)butanoic acid?
The IUPAC name of formaldehyde;methanamine;1-methyl-4-phenoxybenzene;2-(propan-2-ylamino)butanoic acid (CID 163224913) is formaldehyde;methanamine;1-methyl-4-phenoxybenzene;2-(propan-2-ylamino)butanoic acid.
What is the SMILES notation for formaldehyde;methanamine;1-methyl-4-phenoxybenzene;2-(propan-2-ylamino)butanoic acid?
The canonical SMILES for formaldehyde;methanamine;1-methyl-4-phenoxybenzene;2-(propan-2-ylamino)butanoic acid is C=O.C=O.CCC(NC(C)C)C(=O)O.CN.Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of formaldehyde;methanamine;1-methyl-4-phenoxybenzene;2-(propan-2-ylamino)butanoic acid?
The InChIKey is FNVWQFPMPJQZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O.C7H15NO2.CH5N.2CH2O/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12;1-4-6(7(9)10)8-5(2)3;3*1-2/h2-10H,1H3;5-6,8H,4H2,1-3H3,(H,9,10);2H2,1H3;2*1H2.
What are the key properties of formaldehyde;methanamine;1-methyl-4-phenoxybenzene;2-(propan-2-ylamino)butanoic acid?
formaldehyde;methanamine;1-methyl-4-phenoxybenzene;2-(propan-2-ylamino)butanoic acid has a molecular weight of 420.55 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;methanamine;1-methyl-4-phenoxybenzene;2-(propan-2-ylamino)butanoic acid is sourced from PubChem (CID 163224913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).