2-[16-(methylamino)-17-oxooctadecyl]guanidine

C20H42N4O — CID 149014155

IUPAC2-[16-(methylamino)-17-oxooctadecyl]guanidine
SMILESCNC(CCCCCCCCCCCCCCCN=C(N)N)C(C)=O
InChIInChI=1S/C20H42N4O/c1-18(25)19(23-2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-24-20(21)22/h19,23H,3-17H2,1-2H3,(H4,21,22,24)
InChIKeyQCFFMJRNNCHBDY-UHFFFAOYSA-N
MW354.58 g/mol
LogP3.90
Rot. Bonds18

About 2-[16-(methylamino)-17-oxooctadecyl]guanidine

2-[16-(methylamino)-17-oxooctadecyl]guanidine (PubChem CID 149014155) has the molecular formula C20H42N4O and a molecular weight of 354.58 g/mol. Its IUPAC name is 2-[16-(methylamino)-17-oxooctadecyl]guanidine.

Molecular Properties

Compound Name2-[16-(methylamino)-17-oxooctadecyl]guanidine
PubChem CID149014155
Molecular FormulaC20H42N4O
Molecular Weight354.58 g/mol
Exact Mass354.34
IUPAC Name2-[16-(methylamino)-17-oxooctadecyl]guanidine
SMILESCNC(CCCCCCCCCCCCCCCN=C(N)N)C(C)=O
InChIInChI=1S/C20H42N4O/c1-18(25)19(23-2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-24-20(21)22/h19,23H,3-17H2,1-2H3,(H4,21,22,24)
InChIKeyQCFFMJRNNCHBDY-UHFFFAOYSA-N
XLogP3.90
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.58
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4R)-4-(methylamino)-5-oxohexyl]guanidine
CID 59966003
ethane;2-[4-(methylamino)-5-oxohexyl]guanidine
CID 145328889
5-(diaminomethylideneamino)-2-(methylamino)pentanamide
CID 58899050
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;hydrochloride
CID 23193375
3-(methylamino)nonan-2-one
CID 21024660
CID 171042672
CID 171042672
(3S)-6-amino-3-(methylamino)hexan-2-one
CID 59098893
N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-(dimethylamino)acetamide
CID 123295166
(3R)-3,7-bis(methylamino)heptan-2-one
CID 91227284
2-[4-(methylaminomethyl)-5-oxohexyl]guanidine
CID 89062827
(2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-methylpentanamide
CID 174197575

Frequently Asked Questions

What is the IUPAC name of 2-[16-(methylamino)-17-oxooctadecyl]guanidine?
The IUPAC name of 2-[16-(methylamino)-17-oxooctadecyl]guanidine (CID 149014155) is 2-[16-(methylamino)-17-oxooctadecyl]guanidine.
What is the SMILES notation for 2-[16-(methylamino)-17-oxooctadecyl]guanidine?
The canonical SMILES for 2-[16-(methylamino)-17-oxooctadecyl]guanidine is CNC(CCCCCCCCCCCCCCCN=C(N)N)C(C)=O.
What is the InChIKey of 2-[16-(methylamino)-17-oxooctadecyl]guanidine?
The InChIKey is QCFFMJRNNCHBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N4O/c1-18(25)19(23-2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-24-20(21)22/h19,23H,3-17H2,1-2H3,(H4,21,22,24).
What are the key properties of 2-[16-(methylamino)-17-oxooctadecyl]guanidine?
2-[16-(methylamino)-17-oxooctadecyl]guanidine has a molecular weight of 354.58 g/mol, XLogP of 3.90, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[16-(methylamino)-17-oxooctadecyl]guanidine is sourced from PubChem (CID 149014155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).