benzyl N-[4-[4-[2-(benzylamino)ethoxy]phenyl]butyl]carbamate

C27H32N2O3 — CID 58100148

IUPACbenzyl N-[4-[4-[2-(benzylamino)ethoxy]phenyl]butyl]carbamate
SMILESO=C(NCCCCc1ccc(OCCNCc2ccccc2)cc1)OCc1ccccc1
InChIInChI=1S/C27H32N2O3/c30-27(32-22-25-12-5-2-6-13-25)29-18-8-7-9-23-14-16-26(17-15-23)31-20-19-28-21-24-10-3-1-4-11-24/h1-6,10-17,28H,7-9,18-22H2,(H,29,30)
InChIKeyZVEUEJZIDGHAII-UHFFFAOYSA-N
MW432.56 g/mol
LogP5.10
Rot. Bonds13

About benzyl N-[4-[4-[2-(benzylamino)ethoxy]phenyl]butyl]carbamate

benzyl N-[4-[4-[2-(benzylamino)ethoxy]phenyl]butyl]carbamate (PubChem CID 58100148) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is benzyl N-[4-[4-[2-(benzylamino)ethoxy]phenyl]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[4-[2-(benzylamino)ethoxy]phenyl]butyl]carbamate
PubChem CID58100148
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Namebenzyl N-[4-[4-[2-(benzylamino)ethoxy]phenyl]butyl]carbamate
SMILESO=C(NCCCCc1ccc(OCCNCc2ccccc2)cc1)OCc1ccccc1
InChIInChI=1S/C27H32N2O3/c30-27(32-22-25-12-5-2-6-13-25)29-18-8-7-9-23-14-16-26(17-15-23)31-20-19-28-21-24-10-3-1-4-11-24/h1-6,10-17,28H,7-9,18-22H2,(H,29,30)
InChIKeyZVEUEJZIDGHAII-UHFFFAOYSA-N
XLogP5.10
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.10
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-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamate
CID 11581231
benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate
CID 156874082
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
3-phenylpropyl N-(2-phenoxyethyl)carbamate
CID 6733581
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenoxy]butanoate
CID 59750553
2-phenylethyl N-(4-phenylbutyl)carbamate
CID 23058488
benzyl N-[2-(4-oxaldehydoylphenoxy)ethyl]carbamate
CID 19889127
benzyl N-[5-[4-(azetidin-3-yloxy)phenoxy]pentyl]carbamate
CID 164888782
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
butyl N-(5-phenylpentyl)carbamate
CID 69404409

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-[2-(benzylamino)ethoxy]phenyl]butyl]carbamate?
The IUPAC name of benzyl N-[4-[4-[2-(benzylamino)ethoxy]phenyl]butyl]carbamate (CID 58100148) is benzyl N-[4-[4-[2-(benzylamino)ethoxy]phenyl]butyl]carbamate.
What is the SMILES notation for benzyl N-[4-[4-[2-(benzylamino)ethoxy]phenyl]butyl]carbamate?
The canonical SMILES for benzyl N-[4-[4-[2-(benzylamino)ethoxy]phenyl]butyl]carbamate is O=C(NCCCCc1ccc(OCCNCc2ccccc2)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[4-[2-(benzylamino)ethoxy]phenyl]butyl]carbamate?
The InChIKey is ZVEUEJZIDGHAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3/c30-27(32-22-25-12-5-2-6-13-25)29-18-8-7-9-23-14-16-26(17-15-23)31-20-19-28-21-24-10-3-1-4-11-24/h1-6,10-17,28H,7-9,18-22H2,(H,29,30).
What are the key properties of benzyl N-[4-[4-[2-(benzylamino)ethoxy]phenyl]butyl]carbamate?
benzyl N-[4-[4-[2-(benzylamino)ethoxy]phenyl]butyl]carbamate has a molecular weight of 432.56 g/mol, XLogP of 5.10, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[4-[2-(benzylamino)ethoxy]phenyl]butyl]carbamate is sourced from PubChem (CID 58100148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).