phenyl N-[7-(phenoxycarbonylamino)heptyl]carbamate

C21H26N2O4 — CID 102318179

IUPACphenyl N-[7-(phenoxycarbonylamino)heptyl]carbamate
SMILESO=C(NCCCCCCCNC(=O)Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C21H26N2O4/c24-20(26-18-12-6-4-7-13-18)22-16-10-2-1-3-11-17-23-21(25)27-19-14-8-5-9-15-19/h4-9,12-15H,1-3,10-11,16-17H2,(H,22,24)(H,23,25)
InChIKeyCAWNFTJMKFBVLO-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.51
Rot. Bonds10

About phenyl N-[7-(phenoxycarbonylamino)heptyl]carbamate

phenyl N-[7-(phenoxycarbonylamino)heptyl]carbamate (PubChem CID 102318179) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is phenyl N-[7-(phenoxycarbonylamino)heptyl]carbamate.

Molecular Properties

Compound Namephenyl N-[7-(phenoxycarbonylamino)heptyl]carbamate
PubChem CID102318179
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Namephenyl N-[7-(phenoxycarbonylamino)heptyl]carbamate
SMILESO=C(NCCCCCCCNC(=O)Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C21H26N2O4/c24-20(26-18-12-6-4-7-13-18)22-16-10-2-1-3-11-17-23-21(25)27-19-14-8-5-9-15-19/h4-9,12-15H,1-3,10-11,16-17H2,(H,22,24)(H,23,25)
InChIKeyCAWNFTJMKFBVLO-UHFFFAOYSA-N
XLogP4.51
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[7-(phenoxycarbonylamino)heptyl]carbamate?
The IUPAC name of phenyl N-[7-(phenoxycarbonylamino)heptyl]carbamate (CID 102318179) is phenyl N-[7-(phenoxycarbonylamino)heptyl]carbamate.
What is the SMILES notation for phenyl N-[7-(phenoxycarbonylamino)heptyl]carbamate?
The canonical SMILES for phenyl N-[7-(phenoxycarbonylamino)heptyl]carbamate is O=C(NCCCCCCCNC(=O)Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of phenyl N-[7-(phenoxycarbonylamino)heptyl]carbamate?
The InChIKey is CAWNFTJMKFBVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c24-20(26-18-12-6-4-7-13-18)22-16-10-2-1-3-11-17-23-21(25)27-19-14-8-5-9-15-19/h4-9,12-15H,1-3,10-11,16-17H2,(H,22,24)(H,23,25).
What are the key properties of phenyl N-[7-(phenoxycarbonylamino)heptyl]carbamate?
phenyl N-[7-(phenoxycarbonylamino)heptyl]carbamate has a molecular weight of 370.45 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[7-(phenoxycarbonylamino)heptyl]carbamate is sourced from PubChem (CID 102318179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).