1-[2-(dimethylamino)ethyl]-3-hexadecan-8-ylurea

C21H45N3O — CID 129287958

IUPAC1-[2-(dimethylamino)ethyl]-3-hexadecan-8-ylurea
SMILESCCCCCCCCC(CCCCCCC)NC(=O)NCCN(C)C
InChIInChI=1S/C21H45N3O/c1-5-7-9-11-13-15-17-20(16-14-12-10-8-6-2)23-21(25)22-18-19-24(3)4/h20H,5-19H2,1-4H3,(H2,22,23,25)
InChIKeyKUMKZEJGEJOJKC-UHFFFAOYSA-N
MW355.61 g/mol
LogP5.33
Rot. Bonds17

About 1-[2-(dimethylamino)ethyl]-3-hexadecan-8-ylurea

1-[2-(dimethylamino)ethyl]-3-hexadecan-8-ylurea (PubChem CID 129287958) has the molecular formula C21H45N3O and a molecular weight of 355.61 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-hexadecan-8-ylurea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-hexadecan-8-ylurea
PubChem CID129287958
Molecular FormulaC21H45N3O
Molecular Weight355.61 g/mol
Exact Mass355.36
IUPAC Name1-[2-(dimethylamino)ethyl]-3-hexadecan-8-ylurea
SMILESCCCCCCCCC(CCCCCCC)NC(=O)NCCN(C)C
InChIInChI=1S/C21H45N3O/c1-5-7-9-11-13-15-17-20(16-14-12-10-8-6-2)23-21(25)22-18-19-24(3)4/h20H,5-19H2,1-4H3,(H2,22,23,25)
InChIKeyKUMKZEJGEJOJKC-UHFFFAOYSA-N
XLogP5.33
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.61
LogP ≤ 55.33
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

3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate
CID 170739582
1-heptan-4-yl-3-pentylurea
CID 123857321
1-heptyl-3-[1-hydroxy-6-(methylcarbamoylamino)hexan-2-yl]urea
CID 90441493
3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate;3-pentyloctyl formate
CID 170739581
3-butyl-N-[2-(dimethylamino)ethyl]octanamide
CID 88999210
(E)-4-(dimethylamino)-N-pentadecan-8-ylbut-2-enamide
CID 139476661
1-[2-(dimethylamino)ethyl]-3-(2-undecylsulfanylpropyl)urea
CID 118643242
1-[3-(dimethylamino)propyl]-3-pentylurea
CID 108988347
tetracosan-7-ylcarbamic acid
CID 174971308
3-(octan-4-ylcarbamoylamino)propanoic acid
CID 106020663
6-(octan-4-ylcarbamoylamino)hexanoic acid
CID 106020478
1-[2-(dimethylamino)ethylamino]heptan-1-ol
CID 147069081

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-hexadecan-8-ylurea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-hexadecan-8-ylurea (CID 129287958) is 1-[2-(dimethylamino)ethyl]-3-hexadecan-8-ylurea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-hexadecan-8-ylurea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-hexadecan-8-ylurea is CCCCCCCCC(CCCCCCC)NC(=O)NCCN(C)C.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-hexadecan-8-ylurea?
The InChIKey is KUMKZEJGEJOJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45N3O/c1-5-7-9-11-13-15-17-20(16-14-12-10-8-6-2)23-21(25)22-18-19-24(3)4/h20H,5-19H2,1-4H3,(H2,22,23,25).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-hexadecan-8-ylurea?
1-[2-(dimethylamino)ethyl]-3-hexadecan-8-ylurea has a molecular weight of 355.61 g/mol, XLogP of 5.33, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-hexadecan-8-ylurea is sourced from PubChem (CID 129287958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).