N-(3-aminopropyl)-N-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoyl]formamide

C17H22N4O5 — CID 108873742

IUPACN-(3-aminopropyl)-N-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoyl]formamide
SMILESCOCCCN1C(=O)c2ccc(NC(=O)N(C=O)CCCN)cc2C1=O
InChIInChI=1S/C17H22N4O5/c1-26-9-3-8-21-15(23)13-5-4-12(10-14(13)16(21)24)19-17(25)20(11-22)7-2-6-18/h4-5,10-11H,2-3,6-9,18H2,1H3,(H,19,25)
InChIKeyNZPWKHJSNVQIOI-UHFFFAOYSA-N
MW362.39 g/mol
LogP0.66
Rot. Bonds9

About N-(3-aminopropyl)-N-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoyl]formamide

N-(3-aminopropyl)-N-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoyl]formamide (PubChem CID 108873742) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoyl]formamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoyl]formamide
PubChem CID108873742
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC NameN-(3-aminopropyl)-N-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoyl]formamide
SMILESCOCCCN1C(=O)c2ccc(NC(=O)N(C=O)CCCN)cc2C1=O
InChIInChI=1S/C17H22N4O5/c1-26-9-3-8-21-15(23)13-5-4-12(10-14(13)16(21)24)19-17(25)20(11-22)7-2-6-18/h4-5,10-11H,2-3,6-9,18H2,1H3,(H,19,25)
InChIKeyNZPWKHJSNVQIOI-UHFFFAOYSA-N
XLogP0.66
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-aminophenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-1-phenylurea
CID 108873707
2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]propanoic acid
CID 108873596
1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108873546
N-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]pyrrolidine-1-carboxamide
CID 108873670
N-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]azepane-1-carboxamide
CID 108873671
1-(2-methoxyphenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873532
1-(2,2-diethoxyethyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873877
1-[2-(4-hydroxyphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873554
N-(3-aminopropyl)-N-[(3-methylphenyl)carbamoyl]formamide
CID 108887986
N-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-2,6-dimethylpiperidine-1-carboxamide
CID 108873703
1-N-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]piperidine-1,4-dicarboxamide
CID 108873799
1-(2-cyanophenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873547

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoyl]formamide?
The IUPAC name of N-(3-aminopropyl)-N-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoyl]formamide (CID 108873742) is N-(3-aminopropyl)-N-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoyl]formamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoyl]formamide?
The canonical SMILES for N-(3-aminopropyl)-N-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoyl]formamide is COCCCN1C(=O)c2ccc(NC(=O)N(C=O)CCCN)cc2C1=O.
What is the InChIKey of N-(3-aminopropyl)-N-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoyl]formamide?
The InChIKey is NZPWKHJSNVQIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5/c1-26-9-3-8-21-15(23)13-5-4-12(10-14(13)16(21)24)19-17(25)20(11-22)7-2-6-18/h4-5,10-11H,2-3,6-9,18H2,1H3,(H,19,25).
What are the key properties of N-(3-aminopropyl)-N-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoyl]formamide?
N-(3-aminopropyl)-N-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoyl]formamide has a molecular weight of 362.39 g/mol, XLogP of 0.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoyl]formamide is sourced from PubChem (CID 108873742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).