1-(3-butoxyphenyl)-3-[(3-hydroxypyrrolidin-3-yl)methyl]urea

C16H25N3O3 — CID 118785673

IUPAC1-(3-butoxyphenyl)-3-[(3-hydroxypyrrolidin-3-yl)methyl]urea
SMILESCCCCOc1cccc(NC(=O)NCC2(O)CCNC2)c1
InChIInChI=1S/C16H25N3O3/c1-2-3-9-22-14-6-4-5-13(10-14)19-15(20)18-12-16(21)7-8-17-11-16/h4-6,10,17,21H,2-3,7-9,11-12H2,1H3,(H2,18,19,20)
InChIKeyZKPXCSNXUQUPMK-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.71
Rot. Bonds7

About 1-(3-butoxyphenyl)-3-[(3-hydroxypyrrolidin-3-yl)methyl]urea

1-(3-butoxyphenyl)-3-[(3-hydroxypyrrolidin-3-yl)methyl]urea (PubChem CID 118785673) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-(3-butoxyphenyl)-3-[(3-hydroxypyrrolidin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(3-butoxyphenyl)-3-[(3-hydroxypyrrolidin-3-yl)methyl]urea
PubChem CID118785673
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name1-(3-butoxyphenyl)-3-[(3-hydroxypyrrolidin-3-yl)methyl]urea
SMILESCCCCOc1cccc(NC(=O)NCC2(O)CCNC2)c1
InChIInChI=1S/C16H25N3O3/c1-2-3-9-22-14-6-4-5-13(10-14)19-15(20)18-12-16(21)7-8-17-11-16/h4-6,10,17,21H,2-3,7-9,11-12H2,1H3,(H2,18,19,20)
InChIKeyZKPXCSNXUQUPMK-UHFFFAOYSA-N
XLogP1.71
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.71
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

1-(3-chlorophenyl)-3-[[(3R)-3-hydroxypyrrolidin-3-yl]methyl]urea
CID 125169589
N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-phenoxybutanamide
CID 91836814
1-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]-3-[6-(2-methoxyphenoxy)-3-pyridinyl]urea
CID 125162716
1-(3-chloro-4-methoxyphenyl)-3-[[(3R)-3-hydroxypyrrolidin-3-yl]methyl]urea
CID 125169385
N-(3-butoxyphenyl)pyrrolidine-3-carboxamide
CID 119745768
4-(methoxymethyl)-N-[3-(3-methoxypropoxy)phenyl]piperidine-4-carboxamide;hydrochloride
CID 120638200
1-[[(3S)-3-hydroxypiperidin-3-yl]methyl]-3-[3-(2-methoxyphenyl)phenyl]urea
CID 125163782
(3-hexoxyphenyl)urea
CID 102387253
1-[[(3R)-3-hydroxypyrrolidin-3-yl]methyl]-3-naphthalen-1-ylurea
CID 124523480
N,N'-bis(3-hexoxyphenyl)nonanediamide
CID 17094975
N-(3-butoxyphenyl)morpholine-2-carboxamide;hydrochloride
CID 119745760
N-[2-(3-acetamidophenoxy)ethyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120631171

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxyphenyl)-3-[(3-hydroxypyrrolidin-3-yl)methyl]urea?
The IUPAC name of 1-(3-butoxyphenyl)-3-[(3-hydroxypyrrolidin-3-yl)methyl]urea (CID 118785673) is 1-(3-butoxyphenyl)-3-[(3-hydroxypyrrolidin-3-yl)methyl]urea.
What is the SMILES notation for 1-(3-butoxyphenyl)-3-[(3-hydroxypyrrolidin-3-yl)methyl]urea?
The canonical SMILES for 1-(3-butoxyphenyl)-3-[(3-hydroxypyrrolidin-3-yl)methyl]urea is CCCCOc1cccc(NC(=O)NCC2(O)CCNC2)c1.
What is the InChIKey of 1-(3-butoxyphenyl)-3-[(3-hydroxypyrrolidin-3-yl)methyl]urea?
The InChIKey is ZKPXCSNXUQUPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-2-3-9-22-14-6-4-5-13(10-14)19-15(20)18-12-16(21)7-8-17-11-16/h4-6,10,17,21H,2-3,7-9,11-12H2,1H3,(H2,18,19,20).
What are the key properties of 1-(3-butoxyphenyl)-3-[(3-hydroxypyrrolidin-3-yl)methyl]urea?
1-(3-butoxyphenyl)-3-[(3-hydroxypyrrolidin-3-yl)methyl]urea has a molecular weight of 307.39 g/mol, XLogP of 1.71, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxyphenyl)-3-[(3-hydroxypyrrolidin-3-yl)methyl]urea is sourced from PubChem (CID 118785673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).