1-[(E)-3,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea

C13H26N2O2 — CID 108911431

IUPAC1-[(E)-3,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea
SMILESCC(C)OCCCNC(=O)N/C=C/C(C)(C)C
InChIInChI=1S/C13H26N2O2/c1-11(2)17-10-6-8-14-12(16)15-9-7-13(3,4)5/h7,9,11H,6,8,10H2,1-5H3,(H2,14,15,16)/b9-7+
InChIKeyRFEVCLIAWMGZEH-VQHVLOKHSA-N
MW242.36 g/mol
LogP2.66
Rot. Bonds6

About 1-[(E)-3,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea

1-[(E)-3,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea (PubChem CID 108911431) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-[(E)-3,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea.

Molecular Properties

Compound Name1-[(E)-3,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea
PubChem CID108911431
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name1-[(E)-3,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea
SMILESCC(C)OCCCNC(=O)N/C=C/C(C)(C)C
InChIInChI=1S/C13H26N2O2/c1-11(2)17-10-6-8-14-12(16)15-9-7-13(3,4)5/h7,9,11H,6,8,10H2,1-5H3,(H2,14,15,16)/b9-7+
InChIKeyRFEVCLIAWMGZEH-VQHVLOKHSA-N
XLogP2.66
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-2,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea
CID 108914733
5,5-dimethyl-N-(3-propan-2-yloxypropyl)hexanamide
CID 156551412
1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-propan-2-yloxypropyl)urea
CID 111120811
N-(4-propan-2-yloxybutyl)prop-2-enamide
CID 59532945
2-(dimethylamino)-N-(3-propan-2-yloxypropyl)acetamide
CID 156560781
4-propan-2-yloxy-N-[4-(prop-2-enoylamino)butyl]butanamide
CID 88906866
3-amino-2,2-dimethyl-N-(3-propan-2-yloxypropyl)propanamide
CID 81484725
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(3-propan-2-yloxypropylamino)propyl]butanamide
CID 25172212
(2S)-2-chloro-N-(3-propan-2-yloxypropyl)propanamide
CID 92660589
1-(2,2-dimethoxyethyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea
CID 108911482
8-methyl-N-(3-propan-2-yloxypropyl)nonanamide
CID 147959666
7-amino-N-(3-propan-2-yloxypropyl)heptanamide
CID 61275030

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea?
The IUPAC name of 1-[(E)-3,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea (CID 108911431) is 1-[(E)-3,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea.
What is the SMILES notation for 1-[(E)-3,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea?
The canonical SMILES for 1-[(E)-3,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea is CC(C)OCCCNC(=O)N/C=C/C(C)(C)C.
What is the InChIKey of 1-[(E)-3,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea?
The InChIKey is RFEVCLIAWMGZEH-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-11(2)17-10-6-8-14-12(16)15-9-7-13(3,4)5/h7,9,11H,6,8,10H2,1-5H3,(H2,14,15,16)/b9-7+.
What are the key properties of 1-[(E)-3,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea?
1-[(E)-3,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea has a molecular weight of 242.36 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea is sourced from PubChem (CID 108911431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).