3-[2-(dimethylamino)phenyl]-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea

C18H31N5O2 — CID 95636394

IUPAC3-[2-(dimethylamino)phenyl]-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea
SMILESCN1CCN(C[C@H](O)CN(C)C(=O)Nc2ccccc2N(C)C)CC1
InChIInChI=1S/C18H31N5O2/c1-20(2)17-8-6-5-7-16(17)19-18(25)22(4)13-15(24)14-23-11-9-21(3)10-12-23/h5-8,15,24H,9-14H2,1-4H3,(H,19,25)/t15-/m1/s1
InChIKeyLXARBOYFQIVWRO-OAHLLOKOSA-N
MW349.48 g/mol
LogP0.82
Rot. Bonds6

About 3-[2-(dimethylamino)phenyl]-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea

3-[2-(dimethylamino)phenyl]-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea (PubChem CID 95636394) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 3-[2-(dimethylamino)phenyl]-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea.

Molecular Properties

Compound Name3-[2-(dimethylamino)phenyl]-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea
PubChem CID95636394
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name3-[2-(dimethylamino)phenyl]-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea
SMILESCN1CCN(C[C@H](O)CN(C)C(=O)Nc2ccccc2N(C)C)CC1
InChIInChI=1S/C18H31N5O2/c1-20(2)17-8-6-5-7-16(17)19-18(25)22(4)13-15(24)14-23-11-9-21(3)10-12-23/h5-8,15,24H,9-14H2,1-4H3,(H,19,25)/t15-/m1/s1
InChIKeyLXARBOYFQIVWRO-OAHLLOKOSA-N
XLogP0.82
TPSA62.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-difluorophenyl)-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea
CID 95636392
N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylpyridine-2-carboxamide
CID 111695265
2-(dibenzylamino)-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylacetamide
CID 166191408
(2R)-1-(N,3-dimethyl-2-nitroanilino)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 100658986
(2S)-1-(N,3-dimethyl-2-nitroanilino)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 100658997
3-[(2R,6S)-2,6-dimethylcyclohexyl]-1-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea
CID 97223836
4-(2,2-difluoroethyl)-N-[2-(dimethylamino)phenyl]-1,4-diazepane-1-carboxamide
CID 75437516
1-[2-fluoro-6-[[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-methylamino]phenyl]ethanone
CID 86818346
3-(furan-2-yl)-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylpropanamide
CID 111695342
4-[ethyl(methyl)amino]-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylbenzamide
CID 111695269
N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N,2,4-trimethylbenzamide
CID 111695266
N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N,2-dimethyl-2-(4-methylphenyl)propanamide
CID 111695353

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)phenyl]-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea?
The IUPAC name of 3-[2-(dimethylamino)phenyl]-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea (CID 95636394) is 3-[2-(dimethylamino)phenyl]-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea.
What is the SMILES notation for 3-[2-(dimethylamino)phenyl]-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea?
The canonical SMILES for 3-[2-(dimethylamino)phenyl]-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea is CN1CCN(C[C@H](O)CN(C)C(=O)Nc2ccccc2N(C)C)CC1.
What is the InChIKey of 3-[2-(dimethylamino)phenyl]-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea?
The InChIKey is LXARBOYFQIVWRO-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-20(2)17-8-6-5-7-16(17)19-18(25)22(4)13-15(24)14-23-11-9-21(3)10-12-23/h5-8,15,24H,9-14H2,1-4H3,(H,19,25)/t15-/m1/s1.
What are the key properties of 3-[2-(dimethylamino)phenyl]-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea?
3-[2-(dimethylamino)phenyl]-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea has a molecular weight of 349.48 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)phenyl]-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea is sourced from PubChem (CID 95636394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).