1-[1,3-dimethyl-5-(2-methylbutyl)cyclohexyl]-3-[12-(methylamino)dodecyl]urea

C27H55N3O — CID 143220101

IUPAC1-[1,3-dimethyl-5-(2-methylbutyl)cyclohexyl]-3-[12-(methylamino)dodecyl]urea
SMILESCCC(C)CC1CC(C)CC(C)(NC(=O)NCCCCCCCCCCCCNC)C1
InChIInChI=1S/C27H55N3O/c1-6-23(2)19-25-20-24(3)21-27(4,22-25)30-26(31)29-18-16-14-12-10-8-7-9-11-13-15-17-28-5/h23-25,28H,6-22H2,1-5H3,(H2,29,30,31)
InChIKeyZHLQIHWZPPBEMM-UHFFFAOYSA-N
MW437.76 g/mol
LogP7.04
Rot. Bonds17

About 1-[1,3-dimethyl-5-(2-methylbutyl)cyclohexyl]-3-[12-(methylamino)dodecyl]urea

1-[1,3-dimethyl-5-(2-methylbutyl)cyclohexyl]-3-[12-(methylamino)dodecyl]urea (PubChem CID 143220101) has the molecular formula C27H55N3O and a molecular weight of 437.76 g/mol. Its IUPAC name is 1-[1,3-dimethyl-5-(2-methylbutyl)cyclohexyl]-3-[12-(methylamino)dodecyl]urea.

Molecular Properties

Compound Name1-[1,3-dimethyl-5-(2-methylbutyl)cyclohexyl]-3-[12-(methylamino)dodecyl]urea
PubChem CID143220101
Molecular FormulaC27H55N3O
Molecular Weight437.76 g/mol
Exact Mass437.43
IUPAC Name1-[1,3-dimethyl-5-(2-methylbutyl)cyclohexyl]-3-[12-(methylamino)dodecyl]urea
SMILESCCC(C)CC1CC(C)CC(C)(NC(=O)NCCCCCCCCCCCCNC)C1
InChIInChI=1S/C27H55N3O/c1-6-23(2)19-25-20-24(3)21-27(4,22-25)30-26(31)29-18-16-14-12-10-8-7-9-11-13-15-17-28-5/h23-25,28H,6-22H2,1-5H3,(H2,29,30,31)
InChIKeyZHLQIHWZPPBEMM-UHFFFAOYSA-N
XLogP7.04
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.76
LogP ≤ 57.04
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-[1,3-dimethyl-5-(2-methylbutyl)cyclohexyl]-3-[12-(methylamino)dodecyl]urea?
The IUPAC name of 1-[1,3-dimethyl-5-(2-methylbutyl)cyclohexyl]-3-[12-(methylamino)dodecyl]urea (CID 143220101) is 1-[1,3-dimethyl-5-(2-methylbutyl)cyclohexyl]-3-[12-(methylamino)dodecyl]urea.
What is the SMILES notation for 1-[1,3-dimethyl-5-(2-methylbutyl)cyclohexyl]-3-[12-(methylamino)dodecyl]urea?
The canonical SMILES for 1-[1,3-dimethyl-5-(2-methylbutyl)cyclohexyl]-3-[12-(methylamino)dodecyl]urea is CCC(C)CC1CC(C)CC(C)(NC(=O)NCCCCCCCCCCCCNC)C1.
What is the InChIKey of 1-[1,3-dimethyl-5-(2-methylbutyl)cyclohexyl]-3-[12-(methylamino)dodecyl]urea?
The InChIKey is ZHLQIHWZPPBEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55N3O/c1-6-23(2)19-25-20-24(3)21-27(4,22-25)30-26(31)29-18-16-14-12-10-8-7-9-11-13-15-17-28-5/h23-25,28H,6-22H2,1-5H3,(H2,29,30,31).
What are the key properties of 1-[1,3-dimethyl-5-(2-methylbutyl)cyclohexyl]-3-[12-(methylamino)dodecyl]urea?
1-[1,3-dimethyl-5-(2-methylbutyl)cyclohexyl]-3-[12-(methylamino)dodecyl]urea has a molecular weight of 437.76 g/mol, XLogP of 7.04, 17 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-dimethyl-5-(2-methylbutyl)cyclohexyl]-3-[12-(methylamino)dodecyl]urea is sourced from PubChem (CID 143220101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).