1-[6-(cyclopropylamino)hexan-2-yl]-3-pentan-2-ylurea

C15H31N3O — CID 91488717

IUPAC1-[6-(cyclopropylamino)hexan-2-yl]-3-pentan-2-ylurea
SMILESCCCC(C)NC(=O)NC(C)CCCCNC1CC1
InChIInChI=1S/C15H31N3O/c1-4-7-12(2)17-15(19)18-13(3)8-5-6-11-16-14-9-10-14/h12-14,16H,4-11H2,1-3H3,(H2,17,18,19)
InChIKeyFTUUPGMEIHSIQR-UHFFFAOYSA-N
MW269.43 g/mol
LogP2.79
Rot. Bonds10

About 1-[6-(cyclopropylamino)hexan-2-yl]-3-pentan-2-ylurea

1-[6-(cyclopropylamino)hexan-2-yl]-3-pentan-2-ylurea (PubChem CID 91488717) has the molecular formula C15H31N3O and a molecular weight of 269.43 g/mol. Its IUPAC name is 1-[6-(cyclopropylamino)hexan-2-yl]-3-pentan-2-ylurea.

Molecular Properties

Compound Name1-[6-(cyclopropylamino)hexan-2-yl]-3-pentan-2-ylurea
PubChem CID91488717
Molecular FormulaC15H31N3O
Molecular Weight269.43 g/mol
Exact Mass269.25
IUPAC Name1-[6-(cyclopropylamino)hexan-2-yl]-3-pentan-2-ylurea
SMILESCCCC(C)NC(=O)NC(C)CCCCNC1CC1
InChIInChI=1S/C15H31N3O/c1-4-7-12(2)17-15(19)18-13(3)8-5-6-11-16-14-9-10-14/h12-14,16H,4-11H2,1-3H3,(H2,17,18,19)
InChIKeyFTUUPGMEIHSIQR-UHFFFAOYSA-N
XLogP2.79
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(cyclopropylamino)hexan-2-yl]-3-pentan-2-ylurea?
The IUPAC name of 1-[6-(cyclopropylamino)hexan-2-yl]-3-pentan-2-ylurea (CID 91488717) is 1-[6-(cyclopropylamino)hexan-2-yl]-3-pentan-2-ylurea.
What is the SMILES notation for 1-[6-(cyclopropylamino)hexan-2-yl]-3-pentan-2-ylurea?
The canonical SMILES for 1-[6-(cyclopropylamino)hexan-2-yl]-3-pentan-2-ylurea is CCCC(C)NC(=O)NC(C)CCCCNC1CC1.
What is the InChIKey of 1-[6-(cyclopropylamino)hexan-2-yl]-3-pentan-2-ylurea?
The InChIKey is FTUUPGMEIHSIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O/c1-4-7-12(2)17-15(19)18-13(3)8-5-6-11-16-14-9-10-14/h12-14,16H,4-11H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[6-(cyclopropylamino)hexan-2-yl]-3-pentan-2-ylurea?
1-[6-(cyclopropylamino)hexan-2-yl]-3-pentan-2-ylurea has a molecular weight of 269.43 g/mol, XLogP of 2.79, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(cyclopropylamino)hexan-2-yl]-3-pentan-2-ylurea is sourced from PubChem (CID 91488717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).