1-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine

C21H31N5O2 — CID 165119551

IUPAC1-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine
SMILESCNC(=O)NCc1ccc2c(c1)CCCO2.[H][H].c1cnnc(N2CCCCC2)c1
InChIInChI=1S/C12H16N2O2.C9H13N3.H2/c1-13-12(15)14-8-9-4-5-11-10(7-9)3-2-6-16-11;1-2-7-12(8-3-1)9-5-4-6-10-11-9;/h4-5,7H,2-3,6,8H2,1H3,(H2,13,14,15);4-6H,1-3,7-8H2;1H
InChIKeyIJKLXJKOPRXOMN-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.15
Rot. Bonds3

About 1-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine

1-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine (PubChem CID 165119551) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine
PubChem CID165119551
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name1-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine
SMILESCNC(=O)NCc1ccc2c(c1)CCCO2.[H][H].c1cnnc(N2CCCCC2)c1
InChIInChI=1S/C12H16N2O2.C9H13N3.H2/c1-13-12(15)14-8-9-4-5-11-10(7-9)3-2-6-16-11;1-2-7-12(8-3-1)9-5-4-6-10-11-9;/h4-5,7H,2-3,6,8H2,1H3,(H2,13,14,15);4-6H,1-3,7-8H2;1H
InChIKeyIJKLXJKOPRXOMN-UHFFFAOYSA-N
XLogP3.15
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-3-(naphthalen-2-ylmethyl)urea;molecular hydrogen;3-piperidin-1-ylpyridazine
CID 165119785
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-[(2-fluoro-5-methoxyphenyl)methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine
CID 165119693
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-oxopropanamide
CID 115175685
3-amino-N-(3,4-dihydro-2H-chromen-6-ylmethyl)propanamide
CID 82496307
N-(3,4-dihydro-2H-chromen-6-ylmethyl)cyclobutanecarboxamide
CID 110784247
2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-1-piperidin-1-ylpropan-1-one
CID 60930882
2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxoacetic acid
CID 115141351
N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 122563750
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyridine-4-carboxamide;hydrochloride
CID 110787070

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine (CID 165119551) is 1-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine is CNC(=O)NCc1ccc2c(c1)CCCO2.[H][H].c1cnnc(N2CCCCC2)c1.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine?
The InChIKey is IJKLXJKOPRXOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2.C9H13N3.H2/c1-13-12(15)14-8-9-4-5-11-10(7-9)3-2-6-16-11;1-2-7-12(8-3-1)9-5-4-6-10-11-9;/h4-5,7H,2-3,6,8H2,1H3,(H2,13,14,15);4-6H,1-3,7-8H2;1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine?
1-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine has a molecular weight of 385.51 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine is sourced from PubChem (CID 165119551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).