1-(3-propan-2-yloxypropyl)-3-(4-pyrrol-1-ylphenyl)urea

C17H23N3O2 — CID 108886776

IUPAC1-(3-propan-2-yloxypropyl)-3-(4-pyrrol-1-ylphenyl)urea
SMILESCC(C)OCCCNC(=O)Nc1ccc(-n2cccc2)cc1
InChIInChI=1S/C17H23N3O2/c1-14(2)22-13-5-10-18-17(21)19-15-6-8-16(9-7-15)20-11-3-4-12-20/h3-4,6-9,11-12,14H,5,10,13H2,1-2H3,(H2,18,19,21)
InChIKeyYTWSVMMDTUMGTE-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.41
Rot. Bonds7

About 1-(3-propan-2-yloxypropyl)-3-(4-pyrrol-1-ylphenyl)urea

1-(3-propan-2-yloxypropyl)-3-(4-pyrrol-1-ylphenyl)urea (PubChem CID 108886776) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-(3-propan-2-yloxypropyl)-3-(4-pyrrol-1-ylphenyl)urea.

Molecular Properties

Compound Name1-(3-propan-2-yloxypropyl)-3-(4-pyrrol-1-ylphenyl)urea
PubChem CID108886776
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name1-(3-propan-2-yloxypropyl)-3-(4-pyrrol-1-ylphenyl)urea
SMILESCC(C)OCCCNC(=O)Nc1ccc(-n2cccc2)cc1
InChIInChI=1S/C17H23N3O2/c1-14(2)22-13-5-10-18-17(21)19-15-6-8-16(9-7-15)20-11-3-4-12-20/h3-4,6-9,11-12,14H,5,10,13H2,1-2H3,(H2,18,19,21)
InChIKeyYTWSVMMDTUMGTE-UHFFFAOYSA-N
XLogP3.41
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-pyrrol-1-ylphenyl)carbamoylamino]hexanoic acid
CID 108886670
1-(3,4-dichlorophenyl)-3-(3-propan-2-yloxypropyl)urea
CID 5202458
1-[2-(4-fluorophenyl)ethyl]-3-(4-pyrrol-1-ylphenyl)urea
CID 108886865
4-(2-methylpropanoylamino)-N-(3-propan-2-yloxypropyl)benzamide
CID 7376221
4-(3-methoxypropylcarbamoylamino)-N-phenylbenzamide
CID 52793055
1-(4-chloro-3-nitrophenyl)-3-(3-propan-2-yloxypropyl)urea
CID 47032332
3-methyl-N-(4-pyrrol-1-ylphenyl)butanamide
CID 110726327
1-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-3-(3-propan-2-yloxypropyl)urea
CID 167943081
[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-acetamidobenzoate
CID 9016157
methyl N-(4-pyrrol-1-ylphenyl)carbamate
CID 110726346
1-(2,4-difluorophenyl)-3-(3-propan-2-yloxypropyl)urea
CID 46457511
2-[4-[(4-pyrrol-1-ylphenyl)carbamoylamino]phenyl]acetic acid
CID 108886748

Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-yloxypropyl)-3-(4-pyrrol-1-ylphenyl)urea?
The IUPAC name of 1-(3-propan-2-yloxypropyl)-3-(4-pyrrol-1-ylphenyl)urea (CID 108886776) is 1-(3-propan-2-yloxypropyl)-3-(4-pyrrol-1-ylphenyl)urea.
What is the SMILES notation for 1-(3-propan-2-yloxypropyl)-3-(4-pyrrol-1-ylphenyl)urea?
The canonical SMILES for 1-(3-propan-2-yloxypropyl)-3-(4-pyrrol-1-ylphenyl)urea is CC(C)OCCCNC(=O)Nc1ccc(-n2cccc2)cc1.
What is the InChIKey of 1-(3-propan-2-yloxypropyl)-3-(4-pyrrol-1-ylphenyl)urea?
The InChIKey is YTWSVMMDTUMGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-14(2)22-13-5-10-18-17(21)19-15-6-8-16(9-7-15)20-11-3-4-12-20/h3-4,6-9,11-12,14H,5,10,13H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-(3-propan-2-yloxypropyl)-3-(4-pyrrol-1-ylphenyl)urea?
1-(3-propan-2-yloxypropyl)-3-(4-pyrrol-1-ylphenyl)urea has a molecular weight of 301.39 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-yloxypropyl)-3-(4-pyrrol-1-ylphenyl)urea is sourced from PubChem (CID 108886776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).