1-(cyclopropylmethyl)-1-[(3-hydroxyphenyl)methyl]-3-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]urea

C20H31N3O2 — CID 95768201

IUPAC1-(cyclopropylmethyl)-1-[(3-hydroxyphenyl)methyl]-3-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]urea
SMILESC[C@H]1CCCCN1CCNC(=O)N(Cc1cccc(O)c1)CC1CC1
InChIInChI=1S/C20H31N3O2/c1-16-5-2-3-11-22(16)12-10-21-20(25)23(14-17-8-9-17)15-18-6-4-7-19(24)13-18/h4,6-7,13,16-17,24H,2-3,5,8-12,14-15H2,1H3,(H,21,25)/t16-/m0/s1
InChIKeySCUPSPNLXITBGB-INIZCTEOSA-N
MW345.49 g/mol
LogP3.19
Rot. Bonds7

About 1-(cyclopropylmethyl)-1-[(3-hydroxyphenyl)methyl]-3-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]urea

1-(cyclopropylmethyl)-1-[(3-hydroxyphenyl)methyl]-3-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]urea (PubChem CID 95768201) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-1-[(3-hydroxyphenyl)methyl]-3-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-1-[(3-hydroxyphenyl)methyl]-3-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]urea
PubChem CID95768201
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name1-(cyclopropylmethyl)-1-[(3-hydroxyphenyl)methyl]-3-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]urea
SMILESC[C@H]1CCCCN1CCNC(=O)N(Cc1cccc(O)c1)CC1CC1
InChIInChI=1S/C20H31N3O2/c1-16-5-2-3-11-22(16)12-10-21-20(25)23(14-17-8-9-17)15-18-6-4-7-19(24)13-18/h4,6-7,13,16-17,24H,2-3,5,8-12,14-15H2,1H3,(H,21,25)/t16-/m0/s1
InChIKeySCUPSPNLXITBGB-INIZCTEOSA-N
XLogP3.19
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-1-[(3-hydroxyphenyl)methyl]-3-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]urea?
The IUPAC name of 1-(cyclopropylmethyl)-1-[(3-hydroxyphenyl)methyl]-3-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]urea (CID 95768201) is 1-(cyclopropylmethyl)-1-[(3-hydroxyphenyl)methyl]-3-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]urea.
What is the SMILES notation for 1-(cyclopropylmethyl)-1-[(3-hydroxyphenyl)methyl]-3-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]urea?
The canonical SMILES for 1-(cyclopropylmethyl)-1-[(3-hydroxyphenyl)methyl]-3-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]urea is C[C@H]1CCCCN1CCNC(=O)N(Cc1cccc(O)c1)CC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-1-[(3-hydroxyphenyl)methyl]-3-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]urea?
The InChIKey is SCUPSPNLXITBGB-INIZCTEOSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-16-5-2-3-11-22(16)12-10-21-20(25)23(14-17-8-9-17)15-18-6-4-7-19(24)13-18/h4,6-7,13,16-17,24H,2-3,5,8-12,14-15H2,1H3,(H,21,25)/t16-/m0/s1.
What are the key properties of 1-(cyclopropylmethyl)-1-[(3-hydroxyphenyl)methyl]-3-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]urea?
1-(cyclopropylmethyl)-1-[(3-hydroxyphenyl)methyl]-3-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]urea has a molecular weight of 345.49 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-1-[(3-hydroxyphenyl)methyl]-3-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]urea is sourced from PubChem (CID 95768201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).