1-(4,6-dimethyl-2-pyridinyl)-1-[4-[di(propan-2-yl)amino]butyl]-3,3-dimethylurea

C20H36N4O — CID 12857678

IUPAC1-(4,6-dimethyl-2-pyridinyl)-1-[4-[di(propan-2-yl)amino]butyl]-3,3-dimethylurea
SMILESCc1cc(C)nc(N(CCCCN(C(C)C)C(C)C)C(=O)N(C)C)c1
InChIInChI=1S/C20H36N4O/c1-15(2)23(16(3)4)11-9-10-12-24(20(25)22(7)8)19-14-17(5)13-18(6)21-19/h13-16H,9-12H2,1-8H3
InChIKeyANPGFGUFLFDOCX-UHFFFAOYSA-N
MW348.54 g/mol
LogP4.09
Rot. Bonds8

About 1-(4,6-dimethyl-2-pyridinyl)-1-[4-[di(propan-2-yl)amino]butyl]-3,3-dimethylurea

1-(4,6-dimethyl-2-pyridinyl)-1-[4-[di(propan-2-yl)amino]butyl]-3,3-dimethylurea (PubChem CID 12857678) has the molecular formula C20H36N4O and a molecular weight of 348.54 g/mol. Its IUPAC name is 1-(4,6-dimethyl-2-pyridinyl)-1-[4-[di(propan-2-yl)amino]butyl]-3,3-dimethylurea.

Molecular Properties

Compound Name1-(4,6-dimethyl-2-pyridinyl)-1-[4-[di(propan-2-yl)amino]butyl]-3,3-dimethylurea
PubChem CID12857678
Molecular FormulaC20H36N4O
Molecular Weight348.54 g/mol
Exact Mass348.29
IUPAC Name1-(4,6-dimethyl-2-pyridinyl)-1-[4-[di(propan-2-yl)amino]butyl]-3,3-dimethylurea
SMILESCc1cc(C)nc(N(CCCCN(C(C)C)C(C)C)C(=O)N(C)C)c1
InChIInChI=1S/C20H36N4O/c1-15(2)23(16(3)4)11-9-10-12-24(20(25)22(7)8)19-14-17(5)13-18(6)21-19/h13-16H,9-12H2,1-8H3
InChIKeyANPGFGUFLFDOCX-UHFFFAOYSA-N
XLogP4.09
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethyl-2-pyridinyl)-1-[4-[di(propan-2-yl)amino]butyl]-3,3-dimethylurea?
The IUPAC name of 1-(4,6-dimethyl-2-pyridinyl)-1-[4-[di(propan-2-yl)amino]butyl]-3,3-dimethylurea (CID 12857678) is 1-(4,6-dimethyl-2-pyridinyl)-1-[4-[di(propan-2-yl)amino]butyl]-3,3-dimethylurea.
What is the SMILES notation for 1-(4,6-dimethyl-2-pyridinyl)-1-[4-[di(propan-2-yl)amino]butyl]-3,3-dimethylurea?
The canonical SMILES for 1-(4,6-dimethyl-2-pyridinyl)-1-[4-[di(propan-2-yl)amino]butyl]-3,3-dimethylurea is Cc1cc(C)nc(N(CCCCN(C(C)C)C(C)C)C(=O)N(C)C)c1.
What is the InChIKey of 1-(4,6-dimethyl-2-pyridinyl)-1-[4-[di(propan-2-yl)amino]butyl]-3,3-dimethylurea?
The InChIKey is ANPGFGUFLFDOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O/c1-15(2)23(16(3)4)11-9-10-12-24(20(25)22(7)8)19-14-17(5)13-18(6)21-19/h13-16H,9-12H2,1-8H3.
What are the key properties of 1-(4,6-dimethyl-2-pyridinyl)-1-[4-[di(propan-2-yl)amino]butyl]-3,3-dimethylurea?
1-(4,6-dimethyl-2-pyridinyl)-1-[4-[di(propan-2-yl)amino]butyl]-3,3-dimethylurea has a molecular weight of 348.54 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethyl-2-pyridinyl)-1-[4-[di(propan-2-yl)amino]butyl]-3,3-dimethylurea is sourced from PubChem (CID 12857678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).