1-(diaminomethylidene)-3-(3-undecoxypropyl)urea;hydrochloride

C16H35ClN4O2 — CID 21414680

IUPAC1-(diaminomethylidene)-3-(3-undecoxypropyl)urea;hydrochloride
SMILESCCCCCCCCCCCOCCCNC(=O)N=C(N)N.Cl
InChIInChI=1S/C16H34N4O2.ClH/c1-2-3-4-5-6-7-8-9-10-13-22-14-11-12-19-16(21)20-15(17)18;/h2-14H2,1H3,(H5,17,18,19,20,21);1H
InChIKeyJBRYDZZXCOFHID-UHFFFAOYSA-N
MW350.94 g/mol
LogP3.33
Rot. Bonds14

About 1-(diaminomethylidene)-3-(3-undecoxypropyl)urea;hydrochloride

1-(diaminomethylidene)-3-(3-undecoxypropyl)urea;hydrochloride (PubChem CID 21414680) has the molecular formula C16H35ClN4O2 and a molecular weight of 350.94 g/mol. Its IUPAC name is 1-(diaminomethylidene)-3-(3-undecoxypropyl)urea;hydrochloride.

Molecular Properties

Compound Name1-(diaminomethylidene)-3-(3-undecoxypropyl)urea;hydrochloride
PubChem CID21414680
Molecular FormulaC16H35ClN4O2
Molecular Weight350.94 g/mol
Exact Mass350.24
IUPAC Name1-(diaminomethylidene)-3-(3-undecoxypropyl)urea;hydrochloride
SMILESCCCCCCCCCCCOCCCNC(=O)N=C(N)N.Cl
InChIInChI=1S/C16H34N4O2.ClH/c1-2-3-4-5-6-7-8-9-10-13-22-14-11-12-19-16(21)20-15(17)18;/h2-14H2,1H3,(H5,17,18,19,20,21);1H
InChIKeyJBRYDZZXCOFHID-UHFFFAOYSA-N
XLogP3.33
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.94
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

1-(diaminomethylidene)-3-(3-heptylsulfanylpropyl)urea
CID 21414748
3-butoxypropylurea
CID 115575573
3-dodecoxypropanamide
CID 22235134
3-dodecoxypropanamide;hydrobromide
CID 175357705
N'-(3-butoxypropyl)-N-heptylbutanediamide
CID 5116303
1-(3-ethoxypropyl)-2-(3-octoxypropyl)guanidine
CID 111084645
N-[3-(2-aminoethoxy)propyl]dodecanamide
CID 106307810
2-[2-(2-octoxyethoxy)ethoxy]acetamide
CID 57274402
1-decoxydecane;hydrochloride
CID 172747457
CID 159860963
CID 159860963
2-(2-hexoxyethoxy)ethylcarbamic acid
CID 90014207
3-[3-(ethylamino)propoxy]propylurea
CID 22381168

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-3-(3-undecoxypropyl)urea;hydrochloride?
The IUPAC name of 1-(diaminomethylidene)-3-(3-undecoxypropyl)urea;hydrochloride (CID 21414680) is 1-(diaminomethylidene)-3-(3-undecoxypropyl)urea;hydrochloride.
What is the SMILES notation for 1-(diaminomethylidene)-3-(3-undecoxypropyl)urea;hydrochloride?
The canonical SMILES for 1-(diaminomethylidene)-3-(3-undecoxypropyl)urea;hydrochloride is CCCCCCCCCCCOCCCNC(=O)N=C(N)N.Cl.
What is the InChIKey of 1-(diaminomethylidene)-3-(3-undecoxypropyl)urea;hydrochloride?
The InChIKey is JBRYDZZXCOFHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O2.ClH/c1-2-3-4-5-6-7-8-9-10-13-22-14-11-12-19-16(21)20-15(17)18;/h2-14H2,1H3,(H5,17,18,19,20,21);1H.
What are the key properties of 1-(diaminomethylidene)-3-(3-undecoxypropyl)urea;hydrochloride?
1-(diaminomethylidene)-3-(3-undecoxypropyl)urea;hydrochloride has a molecular weight of 350.94 g/mol, XLogP of 3.33, 14 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-3-(3-undecoxypropyl)urea;hydrochloride is sourced from PubChem (CID 21414680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).