N-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]propyl]formamide

C15H23N3O4 — CID 108891394

IUPACN-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]propyl]formamide
SMILESCOc1ccc(CCNC(=O)NCCCNC=O)cc1OC
InChIInChI=1S/C15H23N3O4/c1-21-13-5-4-12(10-14(13)22-2)6-9-18-15(20)17-8-3-7-16-11-19/h4-5,10-11H,3,6-9H2,1-2H3,(H,16,19)(H2,17,18,20)
InChIKeyTYCOZLJDAFHDMK-UHFFFAOYSA-N
MW309.37 g/mol
LogP0.68
Rot. Bonds10

About N-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]propyl]formamide

N-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]propyl]formamide (PubChem CID 108891394) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is N-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]propyl]formamide.

Molecular Properties

Compound NameN-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]propyl]formamide
PubChem CID108891394
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC NameN-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]propyl]formamide
SMILESCOc1ccc(CCNC(=O)NCCCNC=O)cc1OC
InChIInChI=1S/C15H23N3O4/c1-21-13-5-4-12(10-14(13)22-2)6-9-18-15(20)17-8-3-7-16-11-19/h4-5,10-11H,3,6-9H2,1-2H3,(H,16,19)(H2,17,18,20)
InChIKeyTYCOZLJDAFHDMK-UHFFFAOYSA-N
XLogP0.68
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 51290944
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891453
1-[2-(4-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891454
1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-methoxyethyl)urea
CID 48559736
1-(3-chloropropyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea
CID 108891565
methyl 4-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]benzoate
CID 55473296
4-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]benzoic acid
CID 108891353
1-(2,6-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108867817
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxypropyl)urea
CID 108891349
6-[2-(4-ethoxy-3-methoxyphenyl)ethylcarbamoylamino]hexanoic acid
CID 108891543
N-[3-[(2-methoxyphenoxy)methylcarbamoylamino]propyl]formamide
CID 108892277

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]propyl]formamide?
The IUPAC name of N-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]propyl]formamide (CID 108891394) is N-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]propyl]formamide.
What is the SMILES notation for N-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]propyl]formamide?
The canonical SMILES for N-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]propyl]formamide is COc1ccc(CCNC(=O)NCCCNC=O)cc1OC.
What is the InChIKey of N-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]propyl]formamide?
The InChIKey is TYCOZLJDAFHDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-21-13-5-4-12(10-14(13)22-2)6-9-18-15(20)17-8-3-7-16-11-19/h4-5,10-11H,3,6-9H2,1-2H3,(H,16,19)(H2,17,18,20).
What are the key properties of N-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]propyl]formamide?
N-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]propyl]formamide has a molecular weight of 309.37 g/mol, XLogP of 0.68, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]propyl]formamide is sourced from PubChem (CID 108891394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).