1-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-[3-(2-propoxyphenyl)propyl]urea;hydrochloride

C18H30ClN3O3 — CID 154913447

IUPAC1-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-[3-(2-propoxyphenyl)propyl]urea;hydrochloride
SMILESCCCOc1ccccc1CCCNC(=O)N[C@@H]1CCNC[C@H]1O.Cl
InChIInChI=1S/C18H29N3O3.ClH/c1-2-12-24-17-8-4-3-6-14(17)7-5-10-20-18(23)21-15-9-11-19-13-16(15)22;/h3-4,6,8,15-16,19,22H,2,5,7,9-13H2,1H3,(H2,20,21,23);1H/t15-,16-;/m1./s1
InChIKeySORWAJZYVOFTDY-QNBGGDODSA-N
MW371.91 g/mol
LogP1.85
Rot. Bonds8

About 1-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-[3-(2-propoxyphenyl)propyl]urea;hydrochloride

1-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-[3-(2-propoxyphenyl)propyl]urea;hydrochloride (PubChem CID 154913447) has the molecular formula C18H30ClN3O3 and a molecular weight of 371.91 g/mol. Its IUPAC name is 1-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-[3-(2-propoxyphenyl)propyl]urea;hydrochloride.

Molecular Properties

Compound Name1-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-[3-(2-propoxyphenyl)propyl]urea;hydrochloride
PubChem CID154913447
Molecular FormulaC18H30ClN3O3
Molecular Weight371.91 g/mol
Exact Mass371.20
IUPAC Name1-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-[3-(2-propoxyphenyl)propyl]urea;hydrochloride
SMILESCCCOc1ccccc1CCCNC(=O)N[C@@H]1CCNC[C@H]1O.Cl
InChIInChI=1S/C18H29N3O3.ClH/c1-2-12-24-17-8-4-3-6-14(17)7-5-10-20-18(23)21-15-9-11-19-13-16(15)22;/h3-4,6,8,15-16,19,22H,2,5,7,9-13H2,1H3,(H2,20,21,23);1H/t15-,16-;/m1./s1
InChIKeySORWAJZYVOFTDY-QNBGGDODSA-N
XLogP1.85
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-[3-(2-propoxyphenyl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 95715961
N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(2-phenylmethoxyphenyl)acetamide;hydrochloride
CID 154897273
1-benzyl-3-[(3R,4R)-3-hydroxypiperidin-4-yl]urea;hydrochloride
CID 154906200
N-[2-(2-ethoxyphenyl)ethyl]pyrrolidine-3-carboxamide
CID 119772912
N-[3-(2-ethoxyphenyl)propyl]-2-[(2S)-morpholin-2-yl]acetamide
CID 99932617
N-[3-(2-ethoxyphenyl)propyl]-2-morpholin-2-ylacetamide
CID 77086074
4-tert-butyl-N-[3-(2-propoxyphenyl)propyl]benzamide
CID 99994651
3,4-dimethyl-N-[3-(2-propoxyphenyl)propyl]benzamide
CID 100532843
2-(2-methylphenoxy)-N-[3-(2-propoxyphenyl)propyl]butanamide
CID 132655453
4-methyl-N-[2-(2-propoxyphenyl)ethyl]piperidine-4-carboxamide
CID 72840141
1-propoxy-2-[3-[3-(2-propoxyphenyl)propoxy]propyl]benzene
CID 141096936
2,4-dimethyl-N-[3-(2-propoxyphenyl)propyl]benzamide
CID 100688787

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-[3-(2-propoxyphenyl)propyl]urea;hydrochloride?
The IUPAC name of 1-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-[3-(2-propoxyphenyl)propyl]urea;hydrochloride (CID 154913447) is 1-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-[3-(2-propoxyphenyl)propyl]urea;hydrochloride.
What is the SMILES notation for 1-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-[3-(2-propoxyphenyl)propyl]urea;hydrochloride?
The canonical SMILES for 1-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-[3-(2-propoxyphenyl)propyl]urea;hydrochloride is CCCOc1ccccc1CCCNC(=O)N[C@@H]1CCNC[C@H]1O.Cl.
What is the InChIKey of 1-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-[3-(2-propoxyphenyl)propyl]urea;hydrochloride?
The InChIKey is SORWAJZYVOFTDY-QNBGGDODSA-N. The full InChI is InChI=1S/C18H29N3O3.ClH/c1-2-12-24-17-8-4-3-6-14(17)7-5-10-20-18(23)21-15-9-11-19-13-16(15)22;/h3-4,6,8,15-16,19,22H,2,5,7,9-13H2,1H3,(H2,20,21,23);1H/t15-,16-;/m1./s1.
What are the key properties of 1-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-[3-(2-propoxyphenyl)propyl]urea;hydrochloride?
1-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-[3-(2-propoxyphenyl)propyl]urea;hydrochloride has a molecular weight of 371.91 g/mol, XLogP of 1.85, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-[3-(2-propoxyphenyl)propyl]urea;hydrochloride is sourced from PubChem (CID 154913447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).