3-butyl-1-methyl-1-[4-(propylamino)cyclohexyl]urea

C15H31N3O — CID 79122872

IUPAC3-butyl-1-methyl-1-[4-(propylamino)cyclohexyl]urea
SMILESCCCCNC(=O)N(C)C1CCC(NCCC)CC1
InChIInChI=1S/C15H31N3O/c1-4-6-12-17-15(19)18(3)14-9-7-13(8-10-14)16-11-5-2/h13-14,16H,4-12H2,1-3H3,(H,17,19)
InChIKeyAOPAUTNTCHCSKM-UHFFFAOYSA-N
MW269.43 g/mol
LogP2.74
Rot. Bonds7

About 3-butyl-1-methyl-1-[4-(propylamino)cyclohexyl]urea

3-butyl-1-methyl-1-[4-(propylamino)cyclohexyl]urea (PubChem CID 79122872) has the molecular formula C15H31N3O and a molecular weight of 269.43 g/mol. Its IUPAC name is 3-butyl-1-methyl-1-[4-(propylamino)cyclohexyl]urea.

Molecular Properties

Compound Name3-butyl-1-methyl-1-[4-(propylamino)cyclohexyl]urea
PubChem CID79122872
Molecular FormulaC15H31N3O
Molecular Weight269.43 g/mol
Exact Mass269.25
IUPAC Name3-butyl-1-methyl-1-[4-(propylamino)cyclohexyl]urea
SMILESCCCCNC(=O)N(C)C1CCC(NCCC)CC1
InChIInChI=1S/C15H31N3O/c1-4-6-12-17-15(19)18(3)14-9-7-13(8-10-14)16-11-5-2/h13-14,16H,4-12H2,1-3H3,(H,17,19)
InChIKeyAOPAUTNTCHCSKM-UHFFFAOYSA-N
XLogP2.74
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 52.74
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-[4-(ethylamino)cyclohexyl]-1-methyl-3-propylurea
CID 79123170
N-methyl-N-[4-(propylamino)cyclohexyl]pentanamide
CID 79122715
1-methyl-3-propan-2-yl-1-[4-(propylamino)cyclohexyl]urea
CID 79122790
N-methyl-N-[4-(propylamino)cyclohexyl]propanamide
CID 79122945
1,1,3-trimethyl-3-[4-(propylamino)cyclohexyl]urea
CID 79153266
1-cyclopentyl-1-methyl-3-propylurea
CID 115575080
2-cyclopropyl-N-methyl-N-[4-(propylamino)cyclohexyl]propanamide
CID 83146539
1-cyclopropyl-3-(2-hydroxyethyl)-1-methylurea
CID 131224318
1-methyl-1-piperidin-4-yl-3-propylurea
CID 20569907
4-N-cyclopropyl-4-N-methyl-1-N-propylcyclohexane-1,4-diamine
CID 114762819
N-methyl-N-[4-(propylamino)cyclohexyl]pyridine-4-carboxamide
CID 79122871
3-(2-chloroethyl)-1-cyclopropyl-1-methylurea
CID 131224317

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-methyl-1-[4-(propylamino)cyclohexyl]urea?
The IUPAC name of 3-butyl-1-methyl-1-[4-(propylamino)cyclohexyl]urea (CID 79122872) is 3-butyl-1-methyl-1-[4-(propylamino)cyclohexyl]urea.
What is the SMILES notation for 3-butyl-1-methyl-1-[4-(propylamino)cyclohexyl]urea?
The canonical SMILES for 3-butyl-1-methyl-1-[4-(propylamino)cyclohexyl]urea is CCCCNC(=O)N(C)C1CCC(NCCC)CC1.
What is the InChIKey of 3-butyl-1-methyl-1-[4-(propylamino)cyclohexyl]urea?
The InChIKey is AOPAUTNTCHCSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O/c1-4-6-12-17-15(19)18(3)14-9-7-13(8-10-14)16-11-5-2/h13-14,16H,4-12H2,1-3H3,(H,17,19).
What are the key properties of 3-butyl-1-methyl-1-[4-(propylamino)cyclohexyl]urea?
3-butyl-1-methyl-1-[4-(propylamino)cyclohexyl]urea has a molecular weight of 269.43 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methyl-1-[4-(propylamino)cyclohexyl]urea is sourced from PubChem (CID 79122872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).