[2-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]urea

C19H30N4O4 — CID 95718580

IUPAC[2-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]urea
SMILESCOc1ccc(CCN(C)[C@H]2CCCN(C(=O)CNC(N)=O)C2)cc1OC
InChIInChI=1S/C19H30N4O4/c1-22(10-8-14-6-7-16(26-2)17(11-14)27-3)15-5-4-9-23(13-15)18(24)12-21-19(20)25/h6-7,11,15H,4-5,8-10,12-13H2,1-3H3,(H3,20,21,25)/t15-/m0/s1
InChIKeyDLAYWWDNXABOLU-HNNXBMFYSA-N
MW378.47 g/mol
LogP0.84
Rot. Bonds8

About [2-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]urea

[2-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]urea (PubChem CID 95718580) has the molecular formula C19H30N4O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is [2-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]urea.

Molecular Properties

Compound Name[2-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]urea
PubChem CID95718580
Molecular FormulaC19H30N4O4
Molecular Weight378.47 g/mol
Exact Mass378.23
IUPAC Name[2-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]urea
SMILESCOc1ccc(CCN(C)[C@H]2CCCN(C(=O)CNC(N)=O)C2)cc1OC
InChIInChI=1S/C19H30N4O4/c1-22(10-8-14-6-7-16(26-2)17(11-14)27-3)15-5-4-9-23(13-15)18(24)12-21-19(20)25/h6-7,11,15H,4-5,8-10,12-13H2,1-3H3,(H3,20,21,25)/t15-/m0/s1
InChIKeyDLAYWWDNXABOLU-HNNXBMFYSA-N
XLogP0.84
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]amino]acetate
CID 45222381
2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoacetamide
CID 95726350
1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 42215175
1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
CID 42210650
1-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 42384211
[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 26399742
[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone
CID 45249482
[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
CID 42594284
[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 42210448
6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]-2-methylpyridazin-3-one
CID 45245181
2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-methylpiperidin-1-yl)ethanone
CID 109002692
5-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]-2-methoxyphenol
CID 51633838

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]urea?
The IUPAC name of [2-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]urea (CID 95718580) is [2-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]urea.
What is the SMILES notation for [2-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]urea?
The canonical SMILES for [2-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]urea is COc1ccc(CCN(C)[C@H]2CCCN(C(=O)CNC(N)=O)C2)cc1OC.
What is the InChIKey of [2-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]urea?
The InChIKey is DLAYWWDNXABOLU-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H30N4O4/c1-22(10-8-14-6-7-16(26-2)17(11-14)27-3)15-5-4-9-23(13-15)18(24)12-21-19(20)25/h6-7,11,15H,4-5,8-10,12-13H2,1-3H3,(H3,20,21,25)/t15-/m0/s1.
What are the key properties of [2-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]urea?
[2-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]urea has a molecular weight of 378.47 g/mol, XLogP of 0.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]urea is sourced from PubChem (CID 95718580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).