methyl 4-[4-[(3-aminocyclohexanecarbonyl)amino]phenoxy]butanoate

C18H26N2O4 — CID 119784190

IUPACmethyl 4-[4-[(3-aminocyclohexanecarbonyl)amino]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(NC(=O)C2CCCC(N)C2)cc1
InChIInChI=1S/C18H26N2O4/c1-23-17(21)6-3-11-24-16-9-7-15(8-10-16)20-18(22)13-4-2-5-14(19)12-13/h7-10,13-14H,2-6,11-12,19H2,1H3,(H,20,22)
InChIKeySQSFDBFDDDAXJT-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.47
Rot. Bonds7

About methyl 4-[4-[(3-aminocyclohexanecarbonyl)amino]phenoxy]butanoate

methyl 4-[4-[(3-aminocyclohexanecarbonyl)amino]phenoxy]butanoate (PubChem CID 119784190) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is methyl 4-[4-[(3-aminocyclohexanecarbonyl)amino]phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[(3-aminocyclohexanecarbonyl)amino]phenoxy]butanoate
PubChem CID119784190
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Namemethyl 4-[4-[(3-aminocyclohexanecarbonyl)amino]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(NC(=O)C2CCCC(N)C2)cc1
InChIInChI=1S/C18H26N2O4/c1-23-17(21)6-3-11-24-16-9-7-15(8-10-16)20-18(22)13-4-2-5-14(19)12-13/h7-10,13-14H,2-6,11-12,19H2,1H3,(H,20,22)
InChIKeySQSFDBFDDDAXJT-UHFFFAOYSA-N
XLogP2.47
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[4-(2-methoxyethoxy)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119723414
3-amino-N-(4-propoxyphenyl)cyclohexane-1-carboxamide
CID 63045073
methyl 3-[[4-[(3-aminocyclohexanecarbonyl)amino]benzoyl]amino]propanoate;hydrochloride
CID 119701343
3-amino-N-[4-(2,2,2-trifluoroethoxy)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119698618
methyl 4-[4-[[(3-aminocyclopentanecarbonyl)amino]methyl]phenoxy]butanoate
CID 119787943
3-amino-N-[4-[4-(2-methoxyethyl)phenoxy]phenyl]cyclohexane-1-carboxamide
CID 119779626
3-amino-N-[4-(cyclopropanecarbonylamino)phenyl]cyclohexane-1-carboxamide
CID 119700137
methyl 4-[4-(pyrrolidine-2-carbonylamino)phenoxy]butanoate
CID 119323990
3-amino-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]cyclopentane-1-carboxamide
CID 119903580
methyl 3-[4-[(3-aminocyclopentanecarbonyl)amino]phenyl]propanoate
CID 119775675
3-amino-N-[4-(cyclopropanecarbonylamino)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119700136
3-amino-N-[4-(oxolan-2-ylmethoxy)phenyl]cyclohexane-1-carboxamide
CID 119712726

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(3-aminocyclohexanecarbonyl)amino]phenoxy]butanoate?
The IUPAC name of methyl 4-[4-[(3-aminocyclohexanecarbonyl)amino]phenoxy]butanoate (CID 119784190) is methyl 4-[4-[(3-aminocyclohexanecarbonyl)amino]phenoxy]butanoate.
What is the SMILES notation for methyl 4-[4-[(3-aminocyclohexanecarbonyl)amino]phenoxy]butanoate?
The canonical SMILES for methyl 4-[4-[(3-aminocyclohexanecarbonyl)amino]phenoxy]butanoate is COC(=O)CCCOc1ccc(NC(=O)C2CCCC(N)C2)cc1.
What is the InChIKey of methyl 4-[4-[(3-aminocyclohexanecarbonyl)amino]phenoxy]butanoate?
The InChIKey is SQSFDBFDDDAXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-23-17(21)6-3-11-24-16-9-7-15(8-10-16)20-18(22)13-4-2-5-14(19)12-13/h7-10,13-14H,2-6,11-12,19H2,1H3,(H,20,22).
What are the key properties of methyl 4-[4-[(3-aminocyclohexanecarbonyl)amino]phenoxy]butanoate?
methyl 4-[4-[(3-aminocyclohexanecarbonyl)amino]phenoxy]butanoate has a molecular weight of 334.42 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(3-aminocyclohexanecarbonyl)amino]phenoxy]butanoate is sourced from PubChem (CID 119784190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).