1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[[(2S,4S)-2-methyloxan-4-yl]methyl]urea

C18H28N2O4 — CID 129471370

IUPAC1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[[(2S,4S)-2-methyloxan-4-yl]methyl]urea
SMILESCOc1ccc([C@H](C)NC(=O)NC[C@H]2CCO[C@@H](C)C2)cc1OC
InChIInChI=1S/C18H28N2O4/c1-12-9-14(7-8-24-12)11-19-18(21)20-13(2)15-5-6-16(22-3)17(10-15)23-4/h5-6,10,12-14H,7-9,11H2,1-4H3,(H2,19,20,21)/t12-,13-,14-/m0/s1
InChIKeyALZBCSRNVBLMIM-IHRRRGAJSA-N
MW336.43 g/mol
LogP2.88
Rot. Bonds6

About 1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[[(2S,4S)-2-methyloxan-4-yl]methyl]urea

1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[[(2S,4S)-2-methyloxan-4-yl]methyl]urea (PubChem CID 129471370) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[[(2S,4S)-2-methyloxan-4-yl]methyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[[(2S,4S)-2-methyloxan-4-yl]methyl]urea
PubChem CID129471370
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[[(2S,4S)-2-methyloxan-4-yl]methyl]urea
SMILESCOc1ccc([C@H](C)NC(=O)NC[C@H]2CCO[C@@H](C)C2)cc1OC
InChIInChI=1S/C18H28N2O4/c1-12-9-14(7-8-24-12)11-19-18(21)20-13(2)15-5-6-16(22-3)17(10-15)23-4/h5-6,10,12-14H,7-9,11H2,1-4H3,(H2,19,20,21)/t12-,13-,14-/m0/s1
InChIKeyALZBCSRNVBLMIM-IHRRRGAJSA-N
XLogP2.88
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[[(2S,4S)-2-methyloxan-4-yl]methyl]urea with MolForge

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Related Compounds

1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(2-propan-2-yloxolan-3-yl)methyl]urea
CID 71977305
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CID 55793848
3-amino-N-[1-(3,4-dimethoxyphenyl)ethyl]cyclopentane-1-carboxamide
CID 66010445
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(2-methoxyphenoxy)methyl]urea
CID 108892136
N-(cyclopentylmethyl)-2-(3,4-dimethoxyphenyl)-3-methylbutanamide
CID 110307535
N-[1-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide;hydrochloride
CID 119287478
N-[1-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 61166375
1-[(1R)-1-(6-methoxynaphthalen-2-yl)ethyl]-3-(piperidin-4-ylmethyl)urea
CID 126441251
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(oxan-4-ylidenemethyl)urea
CID 108913137
1-[2-(4-bromophenyl)ethyl]-3-[1-(3,4-dimethoxyphenyl)ethyl]urea
CID 108902279
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenoxyethyl)urea
CID 108886994
N'-[1-(3,4-dimethoxyphenyl)ethyl]-N-(2-methylpropyl)oxamide
CID 108504806

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[[(2S,4S)-2-methyloxan-4-yl]methyl]urea?
The IUPAC name of 1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[[(2S,4S)-2-methyloxan-4-yl]methyl]urea (CID 129471370) is 1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[[(2S,4S)-2-methyloxan-4-yl]methyl]urea.
What is the SMILES notation for 1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[[(2S,4S)-2-methyloxan-4-yl]methyl]urea?
The canonical SMILES for 1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[[(2S,4S)-2-methyloxan-4-yl]methyl]urea is COc1ccc([C@H](C)NC(=O)NC[C@H]2CCO[C@@H](C)C2)cc1OC.
What is the InChIKey of 1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[[(2S,4S)-2-methyloxan-4-yl]methyl]urea?
The InChIKey is ALZBCSRNVBLMIM-IHRRRGAJSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-12-9-14(7-8-24-12)11-19-18(21)20-13(2)15-5-6-16(22-3)17(10-15)23-4/h5-6,10,12-14H,7-9,11H2,1-4H3,(H2,19,20,21)/t12-,13-,14-/m0/s1.
What are the key properties of 1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[[(2S,4S)-2-methyloxan-4-yl]methyl]urea?
1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[[(2S,4S)-2-methyloxan-4-yl]methyl]urea has a molecular weight of 336.43 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-[[(2S,4S)-2-methyloxan-4-yl]methyl]urea is sourced from PubChem (CID 129471370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).