methyl 3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]-4-methoxybenzoate

C18H27N3O5 — CID 125163719

IUPACmethyl 3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(NC(=O)NCCN2CCC[C@H](CO)C2)c1
InChIInChI=1S/C18H27N3O5/c1-25-16-6-5-14(17(23)26-2)10-15(16)20-18(24)19-7-9-21-8-3-4-13(11-21)12-22/h5-6,10,13,22H,3-4,7-9,11-12H2,1-2H3,(H2,19,20,24)/t13-/m0/s1
InChIKeyVNQYJNPIBYACCV-ZDUSSCGKSA-N
MW365.43 g/mol
LogP1.31
Rot. Bonds7

About methyl 3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]-4-methoxybenzoate

methyl 3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]-4-methoxybenzoate (PubChem CID 125163719) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is methyl 3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]-4-methoxybenzoate
PubChem CID125163719
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Namemethyl 3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(NC(=O)NCCN2CCC[C@H](CO)C2)c1
InChIInChI=1S/C18H27N3O5/c1-25-16-6-5-14(17(23)26-2)10-15(16)20-18(24)19-7-9-21-8-3-4-13(11-21)12-22/h5-6,10,13,22H,3-4,7-9,11-12H2,1-2H3,(H2,19,20,24)/t13-/m0/s1
InChIKeyVNQYJNPIBYACCV-ZDUSSCGKSA-N
XLogP1.31
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]-4-methoxybenzoate with MolForge

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Related Compounds

methyl 3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]-4-methoxybenzoate
CID 125163717
1-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 125174751
1-(2,3-difluorophenyl)-3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]urea
CID 118761885
1-(5-chloro-2-methoxyphenyl)-3-(2-piperidin-1-ylethyl)urea
CID 2225448
N-[4-fluoro-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]propanamide
CID 97438260
1-(2,5-dimethoxyphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393322
N-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-4-(2,4,5-trimethylphenyl)benzamide
CID 126428240
1-(cyclohexylmethyl)-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea
CID 164638769
methyl 4-chloro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
CID 110027496
1-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-[3-(piperidin-1-ylmethyl)phenyl]urea
CID 125159394
4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2,4,6-trimethoxyphenyl)butan-1-one
CID 15598960
1-[3-(3-chlorophenyl)phenyl]-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea
CID 97443460

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]-4-methoxybenzoate?
The IUPAC name of methyl 3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]-4-methoxybenzoate (CID 125163719) is methyl 3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(NC(=O)NCCN2CCC[C@H](CO)C2)c1.
What is the InChIKey of methyl 3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]-4-methoxybenzoate?
The InChIKey is VNQYJNPIBYACCV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-25-16-6-5-14(17(23)26-2)10-15(16)20-18(24)19-7-9-21-8-3-4-13(11-21)12-22/h5-6,10,13,22H,3-4,7-9,11-12H2,1-2H3,(H2,19,20,24)/t13-/m0/s1.
What are the key properties of methyl 3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]-4-methoxybenzoate?
methyl 3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]-4-methoxybenzoate has a molecular weight of 365.43 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]-4-methoxybenzoate is sourced from PubChem (CID 125163719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).