1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethyl-1-(4-methyl-2-pyridinyl)urea;hydrochloride

C17H31ClN4O — CID 12857645

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethyl-1-(4-methyl-2-pyridinyl)urea;hydrochloride
SMILESCc1ccnc(N(CCN(C(C)C)C(C)C)C(=O)N(C)C)c1.Cl
InChIInChI=1S/C17H30N4O.ClH/c1-13(2)20(14(3)4)10-11-21(17(22)19(6)7)16-12-15(5)8-9-18-16;/h8-9,12-14H,10-11H2,1-7H3;1H
InChIKeyVGBUZNJVGXZZHJ-UHFFFAOYSA-N
MW342.92 g/mol
LogP3.42
Rot. Bonds6

About 1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethyl-1-(4-methyl-2-pyridinyl)urea;hydrochloride

1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethyl-1-(4-methyl-2-pyridinyl)urea;hydrochloride (PubChem CID 12857645) has the molecular formula C17H31ClN4O and a molecular weight of 342.92 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethyl-1-(4-methyl-2-pyridinyl)urea;hydrochloride.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethyl-1-(4-methyl-2-pyridinyl)urea;hydrochloride
PubChem CID12857645
Molecular FormulaC17H31ClN4O
Molecular Weight342.92 g/mol
Exact Mass342.22
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethyl-1-(4-methyl-2-pyridinyl)urea;hydrochloride
SMILESCc1ccnc(N(CCN(C(C)C)C(C)C)C(=O)N(C)C)c1.Cl
InChIInChI=1S/C17H30N4O.ClH/c1-13(2)20(14(3)4)10-11-21(17(22)19(6)7)16-12-15(5)8-9-18-16;/h8-9,12-14H,10-11H2,1-7H3;1H
InChIKeyVGBUZNJVGXZZHJ-UHFFFAOYSA-N
XLogP3.42
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.92
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethyl-1-(4-methyl-2-pyridinyl)urea;hydrochloride?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethyl-1-(4-methyl-2-pyridinyl)urea;hydrochloride (CID 12857645) is 1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethyl-1-(4-methyl-2-pyridinyl)urea;hydrochloride.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethyl-1-(4-methyl-2-pyridinyl)urea;hydrochloride?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethyl-1-(4-methyl-2-pyridinyl)urea;hydrochloride is Cc1ccnc(N(CCN(C(C)C)C(C)C)C(=O)N(C)C)c1.Cl.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethyl-1-(4-methyl-2-pyridinyl)urea;hydrochloride?
The InChIKey is VGBUZNJVGXZZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O.ClH/c1-13(2)20(14(3)4)10-11-21(17(22)19(6)7)16-12-15(5)8-9-18-16;/h8-9,12-14H,10-11H2,1-7H3;1H.
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethyl-1-(4-methyl-2-pyridinyl)urea;hydrochloride?
1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethyl-1-(4-methyl-2-pyridinyl)urea;hydrochloride has a molecular weight of 342.92 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethyl-1-(4-methyl-2-pyridinyl)urea;hydrochloride is sourced from PubChem (CID 12857645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).