1-butyl-3-hexan-3-ylurea

C11H24N2O — CID 115596662

IUPAC1-butyl-3-hexan-3-ylurea
SMILESCCCCNC(=O)NC(CC)CCC
InChIInChI=1S/C11H24N2O/c1-4-7-9-12-11(14)13-10(6-3)8-5-2/h10H,4-9H2,1-3H3,(H2,12,13,14)
InChIKeyKOURTRZBCJPFRM-UHFFFAOYSA-N
MW200.33 g/mol
LogP2.66
Rot. Bonds7

About 1-butyl-3-hexan-3-ylurea

1-butyl-3-hexan-3-ylurea (PubChem CID 115596662) has the molecular formula C11H24N2O and a molecular weight of 200.33 g/mol. Its IUPAC name is 1-butyl-3-hexan-3-ylurea.

Molecular Properties

Compound Name1-butyl-3-hexan-3-ylurea
PubChem CID115596662
Molecular FormulaC11H24N2O
Molecular Weight200.33 g/mol
Exact Mass200.19
IUPAC Name1-butyl-3-hexan-3-ylurea
SMILESCCCCNC(=O)NC(CC)CCC
InChIInChI=1S/C11H24N2O/c1-4-7-9-12-11(14)13-10(6-3)8-5-2/h10H,4-9H2,1-3H3,(H2,12,13,14)
InChIKeyKOURTRZBCJPFRM-UHFFFAOYSA-N
XLogP2.66
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-heptan-4-yl-3-pentylurea
CID 123857321
1-butyl-3-(1-hydroxybutan-2-yl)urea
CID 43393019
3-(octan-4-ylcarbamoylamino)propanoic acid
CID 106020663
6-(octan-4-ylcarbamoylamino)hexanoic acid
CID 106020478
2-[(hexan-3-ylcarbamoylamino)methyl]pentanoic acid
CID 65222200
1-[(2S)-1-hydroxybutan-2-yl]-3-propylurea
CID 104981803
(2S)-2-(butylcarbamoylamino)hexanoic acid
CID 107144861
3-(ethylamino)-N-hexan-3-ylpropanamide
CID 62836879
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
4-(pentan-2-ylcarbamoylamino)butanoic acid
CID 61181859
1-(1-methoxypentan-2-yl)-3-propylurea
CID 116656269
3-(octan-4-ylcarbamoylamino)pentanoic acid
CID 106020637

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-hexan-3-ylurea?
The IUPAC name of 1-butyl-3-hexan-3-ylurea (CID 115596662) is 1-butyl-3-hexan-3-ylurea.
What is the SMILES notation for 1-butyl-3-hexan-3-ylurea?
The canonical SMILES for 1-butyl-3-hexan-3-ylurea is CCCCNC(=O)NC(CC)CCC.
What is the InChIKey of 1-butyl-3-hexan-3-ylurea?
The InChIKey is KOURTRZBCJPFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O/c1-4-7-9-12-11(14)13-10(6-3)8-5-2/h10H,4-9H2,1-3H3,(H2,12,13,14).
What are the key properties of 1-butyl-3-hexan-3-ylurea?
1-butyl-3-hexan-3-ylurea has a molecular weight of 200.33 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-hexan-3-ylurea is sourced from PubChem (CID 115596662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).