2-methyl-1,3-di(octan-4-yl)guanidine

C18H39N3 — CID 123864753

IUPAC2-methyl-1,3-di(octan-4-yl)guanidine
SMILESCCCCC(CCC)NC(=NC)NC(CCC)CCCC
InChIInChI=1S/C18H39N3/c1-6-10-14-16(12-8-3)20-18(19-5)21-17(13-9-4)15-11-7-2/h16-17H,6-15H2,1-5H3,(H2,19,20,21)
InChIKeyKULGOTXMWJQBER-UHFFFAOYSA-N
MW297.53 g/mol
LogP4.87
Rot. Bonds12

About 2-methyl-1,3-di(octan-4-yl)guanidine

2-methyl-1,3-di(octan-4-yl)guanidine (PubChem CID 123864753) has the molecular formula C18H39N3 and a molecular weight of 297.53 g/mol. Its IUPAC name is 2-methyl-1,3-di(octan-4-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1,3-di(octan-4-yl)guanidine
PubChem CID123864753
Molecular FormulaC18H39N3
Molecular Weight297.53 g/mol
Exact Mass297.31
IUPAC Name2-methyl-1,3-di(octan-4-yl)guanidine
SMILESCCCCC(CCC)NC(=NC)NC(CCC)CCCC
InChIInChI=1S/C18H39N3/c1-6-10-14-16(12-8-3)20-18(19-5)21-17(13-9-4)15-11-7-2/h16-17H,6-15H2,1-5H3,(H2,19,20,21)
InChIKeyKULGOTXMWJQBER-UHFFFAOYSA-N
XLogP4.87
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.53
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-octan-4-ylpentanamide
CID 91803774
(2R)-2-amino-N-octan-4-ylpentanamide
CID 103797903
1-octan-4-yl-3-propan-2-ylthiourea
CID 103729080
N-prop-1-en-2-ylnonan-5-amine
CID 166689261
2-methyl-3-(octan-4-ylamino)-3-oxopropanoic acid
CID 106021991
6-ethyl-N-methyl-4-propyldecan-5-imine
CID 143097037
5-amino-2-methyl-N-octan-4-ylpentanamide
CID 106025739
4-hydroxy-N-octan-4-ylbutanamide
CID 106022325
3-(methylamino)-N-octan-4-ylpropanamide
CID 106025922
(2R)-2-amino-N-octan-4-ylbutanamide
CID 104878219
(2S)-2-amino-N-octan-4-ylpropanamide;hydrochloride
CID 119342416
2-(methylamino)-N-octan-4-ylacetamide;hydrochloride
CID 119816540

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-di(octan-4-yl)guanidine?
The IUPAC name of 2-methyl-1,3-di(octan-4-yl)guanidine (CID 123864753) is 2-methyl-1,3-di(octan-4-yl)guanidine.
What is the SMILES notation for 2-methyl-1,3-di(octan-4-yl)guanidine?
The canonical SMILES for 2-methyl-1,3-di(octan-4-yl)guanidine is CCCCC(CCC)NC(=NC)NC(CCC)CCCC.
What is the InChIKey of 2-methyl-1,3-di(octan-4-yl)guanidine?
The InChIKey is KULGOTXMWJQBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N3/c1-6-10-14-16(12-8-3)20-18(19-5)21-17(13-9-4)15-11-7-2/h16-17H,6-15H2,1-5H3,(H2,19,20,21).
What are the key properties of 2-methyl-1,3-di(octan-4-yl)guanidine?
2-methyl-1,3-di(octan-4-yl)guanidine has a molecular weight of 297.53 g/mol, XLogP of 4.87, 12 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-di(octan-4-yl)guanidine is sourced from PubChem (CID 123864753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).