1-[2-[di(propan-2-yl)amino]ethyl]-1-(4-methoxy-2-pyridinyl)-3,3-dimethylurea

C17H30N4O2 — CID 12857652

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-1-(4-methoxy-2-pyridinyl)-3,3-dimethylurea
SMILESCOc1ccnc(N(CCN(C(C)C)C(C)C)C(=O)N(C)C)c1
InChIInChI=1S/C17H30N4O2/c1-13(2)20(14(3)4)10-11-21(17(22)19(5)6)16-12-15(23-7)8-9-18-16/h8-9,12-14H,10-11H2,1-7H3
InChIKeyMFFSEBAFEVGOAY-UHFFFAOYSA-N
MW322.45 g/mol
LogP2.70
Rot. Bonds7

About 1-[2-[di(propan-2-yl)amino]ethyl]-1-(4-methoxy-2-pyridinyl)-3,3-dimethylurea

1-[2-[di(propan-2-yl)amino]ethyl]-1-(4-methoxy-2-pyridinyl)-3,3-dimethylurea (PubChem CID 12857652) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-1-(4-methoxy-2-pyridinyl)-3,3-dimethylurea.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-1-(4-methoxy-2-pyridinyl)-3,3-dimethylurea
PubChem CID12857652
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-1-(4-methoxy-2-pyridinyl)-3,3-dimethylurea
SMILESCOc1ccnc(N(CCN(C(C)C)C(C)C)C(=O)N(C)C)c1
InChIInChI=1S/C17H30N4O2/c1-13(2)20(14(3)4)10-11-21(17(22)19(5)6)16-12-15(23-7)8-9-18-16/h8-9,12-14H,10-11H2,1-7H3
InChIKeyMFFSEBAFEVGOAY-UHFFFAOYSA-N
XLogP2.70
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-1-(4-methoxy-2-pyridinyl)-3,3-dimethylurea?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-1-(4-methoxy-2-pyridinyl)-3,3-dimethylurea (CID 12857652) is 1-[2-[di(propan-2-yl)amino]ethyl]-1-(4-methoxy-2-pyridinyl)-3,3-dimethylurea.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-1-(4-methoxy-2-pyridinyl)-3,3-dimethylurea?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-1-(4-methoxy-2-pyridinyl)-3,3-dimethylurea is COc1ccnc(N(CCN(C(C)C)C(C)C)C(=O)N(C)C)c1.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-1-(4-methoxy-2-pyridinyl)-3,3-dimethylurea?
The InChIKey is MFFSEBAFEVGOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-13(2)20(14(3)4)10-11-21(17(22)19(5)6)16-12-15(23-7)8-9-18-16/h8-9,12-14H,10-11H2,1-7H3.
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-1-(4-methoxy-2-pyridinyl)-3,3-dimethylurea?
1-[2-[di(propan-2-yl)amino]ethyl]-1-(4-methoxy-2-pyridinyl)-3,3-dimethylurea has a molecular weight of 322.45 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-1-(4-methoxy-2-pyridinyl)-3,3-dimethylurea is sourced from PubChem (CID 12857652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).