benzyl N-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]carbamate

C21H28N2O3 — CID 23625344

IUPACbenzyl N-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]carbamate
SMILESCCN(CCCNC(=O)OCc1ccccc1)Cc1ccccc1OC
InChIInChI=1S/C21H28N2O3/c1-3-23(16-19-12-7-8-13-20(19)25-2)15-9-14-22-21(24)26-17-18-10-5-4-6-11-18/h4-8,10-13H,3,9,14-17H2,1-2H3,(H,22,24)
InChIKeyQPOSMJZTXDPCLN-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.83
Rot. Bonds10

About benzyl N-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]carbamate

benzyl N-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]carbamate (PubChem CID 23625344) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is benzyl N-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]carbamate
PubChem CID23625344
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Namebenzyl N-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]carbamate
SMILESCCN(CCCNC(=O)OCc1ccccc1)Cc1ccccc1OC
InChIInChI=1S/C21H28N2O3/c1-3-23(16-19-12-7-8-13-20(19)25-2)15-9-14-22-21(24)26-17-18-10-5-4-6-11-18/h4-8,10-13H,3,9,14-17H2,1-2H3,(H,22,24)
InChIKeyQPOSMJZTXDPCLN-UHFFFAOYSA-N
XLogP3.83
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.83
H-Bond Donors ≤ 51
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-[3-(diethylamino)propyl]carbamate
CID 127503567
methyl N-[2-[ethyl-[(2-methoxyphenyl)methyl]amino]ethyl]carbamate;propane
CID 159616458
benzyl N-[6-[ethyl(pyridin-4-ylmethyl)amino]hexyl]carbamate
CID 23625663
1-[3-(diethylamino)propyl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 108899894
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368
benzyl N-[(2S)-1-[4-(diethylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71211470
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[4-[benzyl-[3-(phenoxycarbonyl(15N)amino)propyl](15N)amino](1,4-13C2)butyl]carbamate
CID 10696527
[2-(octadecylcarbamoyl)phenyl]methyl N-[3-(dibenzylamino)propyl]carbamate
CID 70150993
benzyl N-[2-[bis(2-hydroxyethyl)amino]ethyl]carbamate
CID 23510764
2-[benzyl-[(2-methoxyphenyl)methyl]amino]acetic acid
CID 39385257

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]carbamate?
The IUPAC name of benzyl N-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]carbamate (CID 23625344) is benzyl N-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]carbamate.
What is the SMILES notation for benzyl N-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]carbamate?
The canonical SMILES for benzyl N-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]carbamate is CCN(CCCNC(=O)OCc1ccccc1)Cc1ccccc1OC.
What is the InChIKey of benzyl N-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]carbamate?
The InChIKey is QPOSMJZTXDPCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-3-23(16-19-12-7-8-13-20(19)25-2)15-9-14-22-21(24)26-17-18-10-5-4-6-11-18/h4-8,10-13H,3,9,14-17H2,1-2H3,(H,22,24).
What are the key properties of benzyl N-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]carbamate?
benzyl N-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]carbamate has a molecular weight of 356.47 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]carbamate is sourced from PubChem (CID 23625344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).