benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate

C23H30N2O4 — CID 562919

IUPACbenzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
SMILESO=C(NCCCCCCCNC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C23H30N2O4/c26-22(28-18-20-12-6-4-7-13-20)24-16-10-2-1-3-11-17-25-23(27)29-19-21-14-8-5-9-15-21/h4-9,12-15H,1-3,10-11,16-19H2,(H,24,26)(H,25,27)
InChIKeyGXGSSQSAAKHGMU-UHFFFAOYSA-N
MW398.50 g/mol
LogP4.79
Rot. Bonds12

About benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate

benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate (PubChem CID 562919) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
PubChem CID562919
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Namebenzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
SMILESO=C(NCCCCCCCNC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C23H30N2O4/c26-22(28-18-20-12-6-4-7-13-20)24-16-10-2-1-3-11-17-25-23(27)29-19-21-14-8-5-9-15-21/h4-9,12-15H,1-3,10-11,16-19H2,(H,24,26)(H,25,27)
InChIKeyGXGSSQSAAKHGMU-UHFFFAOYSA-N
XLogP4.79
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.79
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

benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-(8-bromooctyl)carbamate
CID 86200547
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-(5-aminooxypentyl)carbamate;hydrochloride
CID 165436022
benzyl N-(6-oxoheptyl)carbamate
CID 58434506
sodium 6-(phenylmethoxycarbonylamino)hexanoate
CID 102088654
benzyl N-(6-methylheptyl)carbamate
CID 59918495
3-oxo-8-(phenylmethoxycarbonylamino)octanoic acid
CID 22149896
4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid
CID 129041037
benzyl N-[4-(4-aminobutylamino)butyl]carbamate
CID 155065832
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663

Frequently Asked Questions

What is the IUPAC name of benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate?
The IUPAC name of benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate (CID 562919) is benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate.
What is the SMILES notation for benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate?
The canonical SMILES for benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate is O=C(NCCCCCCCNC(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate?
The InChIKey is GXGSSQSAAKHGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c26-22(28-18-20-12-6-4-7-13-20)24-16-10-2-1-3-11-17-25-23(27)29-19-21-14-8-5-9-15-21/h4-9,12-15H,1-3,10-11,16-19H2,(H,24,26)(H,25,27).
What are the key properties of benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate?
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate has a molecular weight of 398.50 g/mol, XLogP of 4.79, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate is sourced from PubChem (CID 562919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).