1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[(3R)-2-oxoazepan-3-yl]urea

C15H23N5O2 — CID 94058445

IUPAC1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[(3R)-2-oxoazepan-3-yl]urea
SMILESCN(C)c1ncccc1CNC(=O)N[C@@H]1CCCCNC1=O
InChIInChI=1S/C15H23N5O2/c1-20(2)13-11(6-5-9-16-13)10-18-15(22)19-12-7-3-4-8-17-14(12)21/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H,17,21)(H2,18,19,22)/t12-/m1/s1
InChIKeyXOJBFQBUHRODKR-GFCCVEGCSA-N
MW305.38 g/mol
LogP0.62
Rot. Bonds4

About 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[(3R)-2-oxoazepan-3-yl]urea

1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[(3R)-2-oxoazepan-3-yl]urea (PubChem CID 94058445) has the molecular formula C15H23N5O2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[(3R)-2-oxoazepan-3-yl]urea.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[(3R)-2-oxoazepan-3-yl]urea
PubChem CID94058445
Molecular FormulaC15H23N5O2
Molecular Weight305.38 g/mol
Exact Mass305.19
IUPAC Name1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[(3R)-2-oxoazepan-3-yl]urea
SMILESCN(C)c1ncccc1CNC(=O)N[C@@H]1CCCCNC1=O
InChIInChI=1S/C15H23N5O2/c1-20(2)13-11(6-5-9-16-13)10-18-15(22)19-12-7-3-4-8-17-14(12)21/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H,17,21)(H2,18,19,22)/t12-/m1/s1
InChIKeyXOJBFQBUHRODKR-GFCCVEGCSA-N
XLogP0.62
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea
CID 94156468
1-[1-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea
CID 126774567
1-(2-methoxy-3-pyridinyl)-3-[(3S)-2-oxoazepan-3-yl]urea
CID 94030553
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(2,2,5,5-tetramethyloxolan-3-yl)urea
CID 75473008
1-[(3S)-2-oxoazepan-3-yl]-3-[3-(pyridin-2-ylamino)propyl]urea
CID 94058400
1-[(3S)-2-oxoazepan-3-yl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea
CID 97078096
1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[(3S)-2-oxoazepan-3-yl]urea
CID 97071107
1-[(3S)-2-oxoazepan-3-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 94058390
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[(2R)-1-hydroxypropan-2-yl]urea
CID 94029130
1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea
CID 129398656
1-(2-oxoazepan-3-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 51084223
1-(2-methoxy-3-pyridinyl)-3-[(3R)-2-oxopiperidin-3-yl]urea
CID 94796982

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[(3R)-2-oxoazepan-3-yl]urea?
The IUPAC name of 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[(3R)-2-oxoazepan-3-yl]urea (CID 94058445) is 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[(3R)-2-oxoazepan-3-yl]urea.
What is the SMILES notation for 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[(3R)-2-oxoazepan-3-yl]urea?
The canonical SMILES for 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[(3R)-2-oxoazepan-3-yl]urea is CN(C)c1ncccc1CNC(=O)N[C@@H]1CCCCNC1=O.
What is the InChIKey of 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[(3R)-2-oxoazepan-3-yl]urea?
The InChIKey is XOJBFQBUHRODKR-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H23N5O2/c1-20(2)13-11(6-5-9-16-13)10-18-15(22)19-12-7-3-4-8-17-14(12)21/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H,17,21)(H2,18,19,22)/t12-/m1/s1.
What are the key properties of 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[(3R)-2-oxoazepan-3-yl]urea?
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[(3R)-2-oxoazepan-3-yl]urea has a molecular weight of 305.38 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[(3R)-2-oxoazepan-3-yl]urea is sourced from PubChem (CID 94058445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).