phenyl N-[12-(phenoxycarbonylamino)dodecyl]carbamate

C26H36N2O4 — CID 54210995

IUPACphenyl N-[12-(phenoxycarbonylamino)dodecyl]carbamate
SMILESO=C(NCCCCCCCCCCCCNC(=O)Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C26H36N2O4/c29-25(31-23-17-11-9-12-18-23)27-21-15-7-5-3-1-2-4-6-8-16-22-28-26(30)32-24-19-13-10-14-20-24/h9-14,17-20H,1-8,15-16,21-22H2,(H,27,29)(H,28,30)
InChIKeyPVYDCVJTVNXZRB-UHFFFAOYSA-N
MW440.58 g/mol
LogP6.46
Rot. Bonds15

About phenyl N-[12-(phenoxycarbonylamino)dodecyl]carbamate

phenyl N-[12-(phenoxycarbonylamino)dodecyl]carbamate (PubChem CID 54210995) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is phenyl N-[12-(phenoxycarbonylamino)dodecyl]carbamate.

Molecular Properties

Compound Namephenyl N-[12-(phenoxycarbonylamino)dodecyl]carbamate
PubChem CID54210995
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Namephenyl N-[12-(phenoxycarbonylamino)dodecyl]carbamate
SMILESO=C(NCCCCCCCCCCCCNC(=O)Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C26H36N2O4/c29-25(31-23-17-11-9-12-18-23)27-21-15-7-5-3-1-2-4-6-8-16-22-28-26(30)32-24-19-13-10-14-20-24/h9-14,17-20H,1-8,15-16,21-22H2,(H,27,29)(H,28,30)
InChIKeyPVYDCVJTVNXZRB-UHFFFAOYSA-N
XLogP6.46
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 56.46
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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Related Compounds

phenyl N-cyclohexylcarbamate
CID 278882
4-methoxyphenyl N-phenethylcarbamate
CID 2802350
[4-[(Z)-2-phenylethenyl]phenyl] N-cyclohexylcarbamate
CID 11131063
Cyclohexyl-carbamic acid 3-pentyl-phenyl ester
CID 11140803
Cyclohexylmethylcarbamic Acid Biphenyl-3-yl Ester
CID 24881675
Cyclohexyl-carbamic acid m-tolyl ester
CID 306692
Cyclohexylcarbamic acid derivative
CID 11464751
n-Butylcarbamic Acid Biphenyl-3-yl Ester
CID 24881670
n-Hexylcarbamic Acid Biphenyl-3-yl Ester
CID 24881671
n-Octylcarbamic Acid Biphenyl-3-yl Ester
CID 24881672
4-Phenylbutylcarbamic Acid Biphenyl-3-yl Ester
CID 24881743
6-Phenylhexylcarbamic Acid Biphenyl-3-yl Ester
CID 24881806

Frequently Asked Questions

What is the IUPAC name of phenyl N-[12-(phenoxycarbonylamino)dodecyl]carbamate?
The IUPAC name of phenyl N-[12-(phenoxycarbonylamino)dodecyl]carbamate (CID 54210995) is phenyl N-[12-(phenoxycarbonylamino)dodecyl]carbamate.
What is the SMILES notation for phenyl N-[12-(phenoxycarbonylamino)dodecyl]carbamate?
The canonical SMILES for phenyl N-[12-(phenoxycarbonylamino)dodecyl]carbamate is O=C(NCCCCCCCCCCCCNC(=O)Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of phenyl N-[12-(phenoxycarbonylamino)dodecyl]carbamate?
The InChIKey is PVYDCVJTVNXZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4/c29-25(31-23-17-11-9-12-18-23)27-21-15-7-5-3-1-2-4-6-8-16-22-28-26(30)32-24-19-13-10-14-20-24/h9-14,17-20H,1-8,15-16,21-22H2,(H,27,29)(H,28,30).
What are the key properties of phenyl N-[12-(phenoxycarbonylamino)dodecyl]carbamate?
phenyl N-[12-(phenoxycarbonylamino)dodecyl]carbamate has a molecular weight of 440.58 g/mol, XLogP of 6.46, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[12-(phenoxycarbonylamino)dodecyl]carbamate is sourced from PubChem (CID 54210995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).