1-(2,3-dihydropyridin-5-yl)-3-[(2S)-4-(dimethylamino)butan-2-yl]urea

C12H22N4O — CID 66666020

IUPAC1-(2,3-dihydropyridin-5-yl)-3-[(2S)-4-(dimethylamino)butan-2-yl]urea
SMILESC[C@@H](CCN(C)C)NC(=O)NC1=CCCN=C1
InChIInChI=1S/C12H22N4O/c1-10(6-8-16(2)3)14-12(17)15-11-5-4-7-13-9-11/h5,9-10H,4,6-8H2,1-3H3,(H2,14,15,17)/t10-/m0/s1
InChIKeyDPFKSSXMWHCSKZ-JTQLQIEISA-N
MW238.33 g/mol
LogP0.98
Rot. Bonds5

About 1-(2,3-dihydropyridin-5-yl)-3-[(2S)-4-(dimethylamino)butan-2-yl]urea

1-(2,3-dihydropyridin-5-yl)-3-[(2S)-4-(dimethylamino)butan-2-yl]urea (PubChem CID 66666020) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-(2,3-dihydropyridin-5-yl)-3-[(2S)-4-(dimethylamino)butan-2-yl]urea.

Molecular Properties

Compound Name1-(2,3-dihydropyridin-5-yl)-3-[(2S)-4-(dimethylamino)butan-2-yl]urea
PubChem CID66666020
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name1-(2,3-dihydropyridin-5-yl)-3-[(2S)-4-(dimethylamino)butan-2-yl]urea
SMILESC[C@@H](CCN(C)C)NC(=O)NC1=CCCN=C1
InChIInChI=1S/C12H22N4O/c1-10(6-8-16(2)3)14-12(17)15-11-5-4-7-13-9-11/h5,9-10H,4,6-8H2,1-3H3,(H2,14,15,17)/t10-/m0/s1
InChIKeyDPFKSSXMWHCSKZ-JTQLQIEISA-N
XLogP0.98
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydropyridin-5-yl)-3-[(2S)-4-(dimethylamino)butan-2-yl]urea?
The IUPAC name of 1-(2,3-dihydropyridin-5-yl)-3-[(2S)-4-(dimethylamino)butan-2-yl]urea (CID 66666020) is 1-(2,3-dihydropyridin-5-yl)-3-[(2S)-4-(dimethylamino)butan-2-yl]urea.
What is the SMILES notation for 1-(2,3-dihydropyridin-5-yl)-3-[(2S)-4-(dimethylamino)butan-2-yl]urea?
The canonical SMILES for 1-(2,3-dihydropyridin-5-yl)-3-[(2S)-4-(dimethylamino)butan-2-yl]urea is C[C@@H](CCN(C)C)NC(=O)NC1=CCCN=C1.
What is the InChIKey of 1-(2,3-dihydropyridin-5-yl)-3-[(2S)-4-(dimethylamino)butan-2-yl]urea?
The InChIKey is DPFKSSXMWHCSKZ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22N4O/c1-10(6-8-16(2)3)14-12(17)15-11-5-4-7-13-9-11/h5,9-10H,4,6-8H2,1-3H3,(H2,14,15,17)/t10-/m0/s1.
What are the key properties of 1-(2,3-dihydropyridin-5-yl)-3-[(2S)-4-(dimethylamino)butan-2-yl]urea?
1-(2,3-dihydropyridin-5-yl)-3-[(2S)-4-(dimethylamino)butan-2-yl]urea has a molecular weight of 238.33 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydropyridin-5-yl)-3-[(2S)-4-(dimethylamino)butan-2-yl]urea is sourced from PubChem (CID 66666020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).