1-(4-hydroxycyclohexyl)-3-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea

C19H29N3O3 — CID 95300487

IUPAC1-(4-hydroxycyclohexyl)-3-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
SMILESCOc1cccc(N2CC[C@@H](CNC(=O)NC3CCC(O)CC3)C2)c1
InChIInChI=1S/C19H29N3O3/c1-25-18-4-2-3-16(11-18)22-10-9-14(13-22)12-20-19(24)21-15-5-7-17(23)8-6-15/h2-4,11,14-15,17,23H,5-10,12-13H2,1H3,(H2,20,21,24)/t14-,15?,17?/m0/s1
InChIKeyZKUADSLMOSLKLP-UQPPLGOBSA-N
MW347.46 g/mol
LogP2.12
Rot. Bonds5

About 1-(4-hydroxycyclohexyl)-3-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea

1-(4-hydroxycyclohexyl)-3-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 95300487) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-(4-hydroxycyclohexyl)-3-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-hydroxycyclohexyl)-3-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
PubChem CID95300487
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name1-(4-hydroxycyclohexyl)-3-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
SMILESCOc1cccc(N2CC[C@@H](CNC(=O)NC3CCC(O)CC3)C2)c1
InChIInChI=1S/C19H29N3O3/c1-25-18-4-2-3-16(11-18)22-10-9-14(13-22)12-20-19(24)21-15-5-7-17(23)8-6-15/h2-4,11,14-15,17,23H,5-10,12-13H2,1H3,(H2,20,21,24)/t14-,15?,17?/m0/s1
InChIKeyZKUADSLMOSLKLP-UQPPLGOBSA-N
XLogP2.12
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(dicyclopropylmethyl)-3-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 95300449
1-[(1-acetylpiperidin-4-yl)methyl]-3-[1-(3-methoxyphenyl)piperidin-3-yl]urea
CID 136526374
1-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
CID 98760898
1-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(2-methylphenyl)urea
CID 95157772
1-(furan-2-ylmethyl)-3-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 95149324
3,3-dicyclopropyl-N-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]prop-2-enamide
CID 94821491
N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-propylsulfanylacetamide
CID 95285621
3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoyl-methylamino]propanoic acid
CID 122000111
N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-(2-methylphenyl)acetamide
CID 95296545
(3R)-3-(hydroxymethyl)-N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidine-1-carboxamide
CID 98763526
(2S)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 122081483
1-amino-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119871042

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxycyclohexyl)-3-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(4-hydroxycyclohexyl)-3-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea (CID 95300487) is 1-(4-hydroxycyclohexyl)-3-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(4-hydroxycyclohexyl)-3-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(4-hydroxycyclohexyl)-3-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea is COc1cccc(N2CC[C@@H](CNC(=O)NC3CCC(O)CC3)C2)c1.
What is the InChIKey of 1-(4-hydroxycyclohexyl)-3-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is ZKUADSLMOSLKLP-UQPPLGOBSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-25-18-4-2-3-16(11-18)22-10-9-14(13-22)12-20-19(24)21-15-5-7-17(23)8-6-15/h2-4,11,14-15,17,23H,5-10,12-13H2,1H3,(H2,20,21,24)/t14-,15?,17?/m0/s1.
What are the key properties of 1-(4-hydroxycyclohexyl)-3-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea?
1-(4-hydroxycyclohexyl)-3-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 347.46 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxycyclohexyl)-3-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 95300487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).