2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]carbamoylamino]propanediamide

C14H20N4O5 — CID 94056542

IUPAC2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]carbamoylamino]propanediamide
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)NC(C(N)=O)C(N)=O)c1
InChIInChI=1S/C14H20N4O5/c1-7(9-6-8(22-2)4-5-10(9)23-3)17-14(21)18-11(12(15)19)13(16)20/h4-7,11H,1-3H3,(H2,15,19)(H2,16,20)(H2,17,18,21)/t7-/m0/s1
InChIKeyXTQPDNUQXSDIOD-ZETCQYMHSA-N
MW324.34 g/mol
LogP-0.60
Rot. Bonds7

About 2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]carbamoylamino]propanediamide

2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]carbamoylamino]propanediamide (PubChem CID 94056542) has the molecular formula C14H20N4O5 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]carbamoylamino]propanediamide.

Molecular Properties

Compound Name2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]carbamoylamino]propanediamide
PubChem CID94056542
Molecular FormulaC14H20N4O5
Molecular Weight324.34 g/mol
Exact Mass324.14
IUPAC Name2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]carbamoylamino]propanediamide
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)NC(C(N)=O)C(N)=O)c1
InChIInChI=1S/C14H20N4O5/c1-7(9-6-8(22-2)4-5-10(9)23-3)17-14(21)18-11(12(15)19)13(16)20/h4-7,11H,1-3H3,(H2,15,19)(H2,16,20)(H2,17,18,21)/t7-/m0/s1
InChIKeyXTQPDNUQXSDIOD-ZETCQYMHSA-N
XLogP-0.60
TPSA145.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-chloro-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]propanamide
CID 51683041
N-[1-(2,5-dimethoxyphenyl)ethyl]-2,5-dimethoxybenzamide
CID 18116626
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2,4,5-trimethylbenzamide
CID 100712170
1-cyclopentyl-3-[1-(2,5-dimethoxyphenyl)ethyl]urea
CID 42928160
N-[1-(2,5-dimethoxyphenyl)ethyl]-2,2,3,3-tetrafluoropropanamide
CID 103732147
tert-butyl N-[1-(2,5-dimethoxyphenyl)ethyl]carbamate
CID 63790271
2-(2,5-dimethoxyphenyl)-2-(methylamino)acetamide
CID 60795865
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-methyl-1-phenylbutyl)urea;hydrochloride
CID 55589906
3-[1-(2,5-dimethoxyphenyl)ethylamino]propanamide
CID 43400395
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-phenylacetamide
CID 40553494
1-(3-bromophenyl)-3-[1-(2,5-dimethoxyphenyl)ethyl]urea
CID 55696724
1-(2,4-difluorophenyl)-3-[1-(2,5-dimethoxyphenyl)ethyl]urea
CID 2955398

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]carbamoylamino]propanediamide?
The IUPAC name of 2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]carbamoylamino]propanediamide (CID 94056542) is 2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]carbamoylamino]propanediamide.
What is the SMILES notation for 2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]carbamoylamino]propanediamide?
The canonical SMILES for 2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]carbamoylamino]propanediamide is COc1ccc(OC)c([C@H](C)NC(=O)NC(C(N)=O)C(N)=O)c1.
What is the InChIKey of 2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]carbamoylamino]propanediamide?
The InChIKey is XTQPDNUQXSDIOD-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H20N4O5/c1-7(9-6-8(22-2)4-5-10(9)23-3)17-14(21)18-11(12(15)19)13(16)20/h4-7,11H,1-3H3,(H2,15,19)(H2,16,20)(H2,17,18,21)/t7-/m0/s1.
What are the key properties of 2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]carbamoylamino]propanediamide?
2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]carbamoylamino]propanediamide has a molecular weight of 324.34 g/mol, XLogP of -0.60, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]carbamoylamino]propanediamide is sourced from PubChem (CID 94056542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).