1-[[3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-phenylurea

C18H30N4O4 — CID 74577853

IUPAC1-[[3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-phenylurea
SMILESCN(C)CCN(C)C1C(CNC(=O)Nc2ccccc2)OC(CO)C1O
InChIInChI=1S/C18H30N4O4/c1-21(2)9-10-22(3)16-14(26-15(12-23)17(16)24)11-19-18(25)20-13-7-5-4-6-8-13/h4-8,14-17,23-24H,9-12H2,1-3H3,(H2,19,20,25)
InChIKeyWFXHGBQRRNYOID-UHFFFAOYSA-N
MW366.46 g/mol
LogP-0.21
Rot. Bonds8

About 1-[[3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-phenylurea

1-[[3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-phenylurea (PubChem CID 74577853) has the molecular formula C18H30N4O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-[[3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-phenylurea
PubChem CID74577853
Molecular FormulaC18H30N4O4
Molecular Weight366.46 g/mol
Exact Mass366.23
IUPAC Name1-[[3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-phenylurea
SMILESCN(C)CCN(C)C1C(CNC(=O)Nc2ccccc2)OC(CO)C1O
InChIInChI=1S/C18H30N4O4/c1-21(2)9-10-22(3)16-14(26-15(12-23)17(16)24)11-19-18(25)20-13-7-5-4-6-8-13/h4-8,14-17,23-24H,9-12H2,1-3H3,(H2,19,20,25)
InChIKeyWFXHGBQRRNYOID-UHFFFAOYSA-N
XLogP-0.21
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[(2R,3S,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-thiophen-3-ylurea
CID 162885565
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-3-phenylurea;dihydrochloride
CID 146118897
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-thiophen-3-ylurea;hydrochloride
CID 146118874
1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 162796949
N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]furan-2-carboxamide;dihydrochloride
CID 146118610
N-[[3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-fluorobenzamide
CID 74577842
N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzamide
CID 28961452
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-3-phenylurea
CID 28961556
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-3-phenylurea;hydrochloride
CID 146118645
4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol
CID 74577864
N-[[4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 74578308
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]cyclopentanecarboxamide;hydrochloride
CID 146118861

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-phenylurea?
The IUPAC name of 1-[[3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-phenylurea (CID 74577853) is 1-[[3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-phenylurea is CN(C)CCN(C)C1C(CNC(=O)Nc2ccccc2)OC(CO)C1O.
What is the InChIKey of 1-[[3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-phenylurea?
The InChIKey is WFXHGBQRRNYOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O4/c1-21(2)9-10-22(3)16-14(26-15(12-23)17(16)24)11-19-18(25)20-13-7-5-4-6-8-13/h4-8,14-17,23-24H,9-12H2,1-3H3,(H2,19,20,25).
What are the key properties of 1-[[3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-phenylurea?
1-[[3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-phenylurea has a molecular weight of 366.46 g/mol, XLogP of -0.21, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-phenylurea is sourced from PubChem (CID 74577853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).