ethyl N-[3-[(10cS)-1,10c-dihydropyren-4-yl]propylcarbamoylamino]carbamate

C23H25N3O3 — CID 89357084

IUPACethyl N-[3-[(10cS)-1,10c-dihydropyren-4-yl]propylcarbamoylamino]carbamate
SMILESCCOC(=O)NNC(=O)NCCCC1=CC2=CC=CC3=CC=C4CC=CC1=C4[C@@H]32
InChIInChI=1S/C23H25N3O3/c1-2-29-23(28)26-25-22(27)24-13-5-9-17-14-18-8-3-6-15-11-12-16-7-4-10-19(17)21(16)20(15)18/h3-4,6,8,10-12,14,20H,2,5,7,9,13H2,1H3,(H,26,28)(H2,24,25,27)/t20-/m0/s1
InChIKeyVLWKTIATVXKKBK-FQEVSTJZSA-N
MW391.47 g/mol
LogP3.90
Rot. Bonds5

About ethyl N-[3-[(10cS)-1,10c-dihydropyren-4-yl]propylcarbamoylamino]carbamate

ethyl N-[3-[(10cS)-1,10c-dihydropyren-4-yl]propylcarbamoylamino]carbamate (PubChem CID 89357084) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is ethyl N-[3-[(10cS)-1,10c-dihydropyren-4-yl]propylcarbamoylamino]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[(10cS)-1,10c-dihydropyren-4-yl]propylcarbamoylamino]carbamate
PubChem CID89357084
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Nameethyl N-[3-[(10cS)-1,10c-dihydropyren-4-yl]propylcarbamoylamino]carbamate
SMILESCCOC(=O)NNC(=O)NCCCC1=CC2=CC=CC3=CC=C4CC=CC1=C4[C@@H]32
InChIInChI=1S/C23H25N3O3/c1-2-29-23(28)26-25-22(27)24-13-5-9-17-14-18-8-3-6-15-11-12-16-7-4-10-19(17)21(16)20(15)18/h3-4,6,8,10-12,14,20H,2,5,7,9,13H2,1H3,(H,26,28)(H2,24,25,27)/t20-/m0/s1
InChIKeyVLWKTIATVXKKBK-FQEVSTJZSA-N
XLogP3.90
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[3-(1,10c-dihydropyren-4-yl)propylcarbamoylamino]carbamate
CID 57669434

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[(10cS)-1,10c-dihydropyren-4-yl]propylcarbamoylamino]carbamate?
The IUPAC name of ethyl N-[3-[(10cS)-1,10c-dihydropyren-4-yl]propylcarbamoylamino]carbamate (CID 89357084) is ethyl N-[3-[(10cS)-1,10c-dihydropyren-4-yl]propylcarbamoylamino]carbamate.
What is the SMILES notation for ethyl N-[3-[(10cS)-1,10c-dihydropyren-4-yl]propylcarbamoylamino]carbamate?
The canonical SMILES for ethyl N-[3-[(10cS)-1,10c-dihydropyren-4-yl]propylcarbamoylamino]carbamate is CCOC(=O)NNC(=O)NCCCC1=CC2=CC=CC3=CC=C4CC=CC1=C4[C@@H]32.
What is the InChIKey of ethyl N-[3-[(10cS)-1,10c-dihydropyren-4-yl]propylcarbamoylamino]carbamate?
The InChIKey is VLWKTIATVXKKBK-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-2-29-23(28)26-25-22(27)24-13-5-9-17-14-18-8-3-6-15-11-12-16-7-4-10-19(17)21(16)20(15)18/h3-4,6,8,10-12,14,20H,2,5,7,9,13H2,1H3,(H,26,28)(H2,24,25,27)/t20-/m0/s1.
What are the key properties of ethyl N-[3-[(10cS)-1,10c-dihydropyren-4-yl]propylcarbamoylamino]carbamate?
ethyl N-[3-[(10cS)-1,10c-dihydropyren-4-yl]propylcarbamoylamino]carbamate has a molecular weight of 391.47 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[(10cS)-1,10c-dihydropyren-4-yl]propylcarbamoylamino]carbamate is sourced from PubChem (CID 89357084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).