1-methyl-3-(naphthalen-2-ylmethyl)urea;molecular hydrogen;3-piperidin-1-ylpyridazine

C22H29N5O — CID 165119785

IUPAC1-methyl-3-(naphthalen-2-ylmethyl)urea;molecular hydrogen;3-piperidin-1-ylpyridazine
SMILESCNC(=O)NCc1ccc2ccccc2c1.[H][H].c1cnnc(N2CCCCC2)c1
InChIInChI=1S/C13H14N2O.C9H13N3.H2/c1-14-13(16)15-9-10-6-7-11-4-2-3-5-12(11)8-10;1-2-7-12(8-3-1)9-5-4-6-10-11-9;/h2-8H,9H2,1H3,(H2,14,15,16);4-6H,1-3,7-8H2;1H
InChIKeyZKJQIYLVMFDFAX-UHFFFAOYSA-N
MW379.51 g/mol
LogP3.98
Rot. Bonds3

About 1-methyl-3-(naphthalen-2-ylmethyl)urea;molecular hydrogen;3-piperidin-1-ylpyridazine

1-methyl-3-(naphthalen-2-ylmethyl)urea;molecular hydrogen;3-piperidin-1-ylpyridazine (PubChem CID 165119785) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 1-methyl-3-(naphthalen-2-ylmethyl)urea;molecular hydrogen;3-piperidin-1-ylpyridazine.

Molecular Properties

Compound Name1-methyl-3-(naphthalen-2-ylmethyl)urea;molecular hydrogen;3-piperidin-1-ylpyridazine
PubChem CID165119785
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name1-methyl-3-(naphthalen-2-ylmethyl)urea;molecular hydrogen;3-piperidin-1-ylpyridazine
SMILESCNC(=O)NCc1ccc2ccccc2c1.[H][H].c1cnnc(N2CCCCC2)c1
InChIInChI=1S/C13H14N2O.C9H13N3.H2/c1-14-13(16)15-9-10-6-7-11-4-2-3-5-12(11)8-10;1-2-7-12(8-3-1)9-5-4-6-10-11-9;/h2-8H,9H2,1H3,(H2,14,15,16);4-6H,1-3,7-8H2;1H
InChIKeyZKJQIYLVMFDFAX-UHFFFAOYSA-N
XLogP3.98
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-[(3-methylphenyl)methyl]urea;molecular hydrogen;3-piperidin-1-ylpyridazine
CID 165119475
1-[(3-chloro-4-methylphenyl)methyl]-3-methylurea;3-piperidin-1-ylpyridazine
CID 165119858
1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine
CID 165119621
1-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine
CID 165119551
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine
CID 165119693
1-[(4-chloro-3-methylphenyl)methyl]-3-methylurea;2-piperidin-1-ylpyrazine
CID 165120065
N-methyl-1-pyridazin-3-ylpiperidine-3-carboxamide
CID 110269425
1-[2-(2,4-dichlorophenyl)cyclopropyl]-3-methylurea;3-piperidin-1-ylpyridazine
CID 165119967
3-[(3,4-dimethylphenyl)methyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea
CID 174344195
1-(2-ethylphenyl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea
CID 50830250
3-[(3,4-difluorophenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 165119679
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]urea
CID 86964410

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(naphthalen-2-ylmethyl)urea;molecular hydrogen;3-piperidin-1-ylpyridazine?
The IUPAC name of 1-methyl-3-(naphthalen-2-ylmethyl)urea;molecular hydrogen;3-piperidin-1-ylpyridazine (CID 165119785) is 1-methyl-3-(naphthalen-2-ylmethyl)urea;molecular hydrogen;3-piperidin-1-ylpyridazine.
What is the SMILES notation for 1-methyl-3-(naphthalen-2-ylmethyl)urea;molecular hydrogen;3-piperidin-1-ylpyridazine?
The canonical SMILES for 1-methyl-3-(naphthalen-2-ylmethyl)urea;molecular hydrogen;3-piperidin-1-ylpyridazine is CNC(=O)NCc1ccc2ccccc2c1.[H][H].c1cnnc(N2CCCCC2)c1.
What is the InChIKey of 1-methyl-3-(naphthalen-2-ylmethyl)urea;molecular hydrogen;3-piperidin-1-ylpyridazine?
The InChIKey is ZKJQIYLVMFDFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O.C9H13N3.H2/c1-14-13(16)15-9-10-6-7-11-4-2-3-5-12(11)8-10;1-2-7-12(8-3-1)9-5-4-6-10-11-9;/h2-8H,9H2,1H3,(H2,14,15,16);4-6H,1-3,7-8H2;1H.
What are the key properties of 1-methyl-3-(naphthalen-2-ylmethyl)urea;molecular hydrogen;3-piperidin-1-ylpyridazine?
1-methyl-3-(naphthalen-2-ylmethyl)urea;molecular hydrogen;3-piperidin-1-ylpyridazine has a molecular weight of 379.51 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(naphthalen-2-ylmethyl)urea;molecular hydrogen;3-piperidin-1-ylpyridazine is sourced from PubChem (CID 165119785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).