4-[3-[[carbamimidoyl(2-methylpropyl)amino]methyl]phenoxy]cyclohexane-1-carboxylic acid

C19H29N3O3 — CID 150544195

IUPAC4-[3-[[carbamimidoyl(2-methylpropyl)amino]methyl]phenoxy]cyclohexane-1-carboxylic acid
SMILES[H]/N=C(\N)N(Cc1cccc(OC2CCC(C(=O)O)CC2)c1)CC(C)C
InChIInChI=1S/C19H29N3O3/c1-13(2)11-22(19(20)21)12-14-4-3-5-17(10-14)25-16-8-6-15(7-9-16)18(23)24/h3-5,10,13,15-16H,6-9,11-12H2,1-2H3,(H3,20,21)(H,23,24)
InChIKeyIGNDTEYQCPNCQA-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.06
Rot. Bonds7

About 4-[3-[[carbamimidoyl(2-methylpropyl)amino]methyl]phenoxy]cyclohexane-1-carboxylic acid

4-[3-[[carbamimidoyl(2-methylpropyl)amino]methyl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 150544195) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-[3-[[carbamimidoyl(2-methylpropyl)amino]methyl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[[carbamimidoyl(2-methylpropyl)amino]methyl]phenoxy]cyclohexane-1-carboxylic acid
PubChem CID150544195
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name4-[3-[[carbamimidoyl(2-methylpropyl)amino]methyl]phenoxy]cyclohexane-1-carboxylic acid
SMILES[H]/N=C(\N)N(Cc1cccc(OC2CCC(C(=O)O)CC2)c1)CC(C)C
InChIInChI=1S/C19H29N3O3/c1-13(2)11-22(19(20)21)12-14-4-3-5-17(10-14)25-16-8-6-15(7-9-16)18(23)24/h3-5,10,13,15-16H,6-9,11-12H2,1-2H3,(H3,20,21)(H,23,24)
InChIKeyIGNDTEYQCPNCQA-UHFFFAOYSA-N
XLogP3.06
TPSA99.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[3-[[cyclopentanecarbonyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 3668371
[3-[[3-cyclopentylpropanoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 5121857
3-(3-cyclopropyloxyphenyl)-2-methylpropan-1-amine
CID 114522991
[3-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] ethanesulfonate
CID 4197526
ethyl 2-(3-cyclopropyloxyphenyl)acetate
CID 114522675
1-cyclopropyl-3-(3-cyclopropyloxyphenyl)propan-1-one
CID 114522899
4-(3-cyclopropyloxyphenyl)butan-2-amine
CID 114522923
[3-[[2-methylpropyl(octanoyl)amino]methyl]phenyl] ethanesulfonate
CID 4113115
N-(2-methylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]octanamide
CID 42725504
2-amino-N-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)acetamide
CID 39357180
(3-cyclopropyloxyphenyl)methanol
CID 57336629
4-[3-(3-cyclopentyloxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 119229659

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[carbamimidoyl(2-methylpropyl)amino]methyl]phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-[[carbamimidoyl(2-methylpropyl)amino]methyl]phenoxy]cyclohexane-1-carboxylic acid (CID 150544195) is 4-[3-[[carbamimidoyl(2-methylpropyl)amino]methyl]phenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-[[carbamimidoyl(2-methylpropyl)amino]methyl]phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-[[carbamimidoyl(2-methylpropyl)amino]methyl]phenoxy]cyclohexane-1-carboxylic acid is [H]/N=C(\N)N(Cc1cccc(OC2CCC(C(=O)O)CC2)c1)CC(C)C.
What is the InChIKey of 4-[3-[[carbamimidoyl(2-methylpropyl)amino]methyl]phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is IGNDTEYQCPNCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-13(2)11-22(19(20)21)12-14-4-3-5-17(10-14)25-16-8-6-15(7-9-16)18(23)24/h3-5,10,13,15-16H,6-9,11-12H2,1-2H3,(H3,20,21)(H,23,24).
What are the key properties of 4-[3-[[carbamimidoyl(2-methylpropyl)amino]methyl]phenoxy]cyclohexane-1-carboxylic acid?
4-[3-[[carbamimidoyl(2-methylpropyl)amino]methyl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 347.46 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[carbamimidoyl(2-methylpropyl)amino]methyl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 150544195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).