benzyl N-[6-[ethyl(pyridin-4-ylmethyl)amino]hexyl]carbamate

C22H31N3O2 — CID 23625663

IUPACbenzyl N-[6-[ethyl(pyridin-4-ylmethyl)amino]hexyl]carbamate
SMILESCCN(CCCCCCNC(=O)OCc1ccccc1)Cc1ccncc1
InChIInChI=1S/C22H31N3O2/c1-2-25(18-20-12-15-23-16-13-20)17-9-4-3-8-14-24-22(26)27-19-21-10-6-5-7-11-21/h5-7,10-13,15-16H,2-4,8-9,14,17-19H2,1H3,(H,24,26)
InChIKeyPTIKLWZABUVQGJ-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.39
Rot. Bonds12

About benzyl N-[6-[ethyl(pyridin-4-ylmethyl)amino]hexyl]carbamate

benzyl N-[6-[ethyl(pyridin-4-ylmethyl)amino]hexyl]carbamate (PubChem CID 23625663) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is benzyl N-[6-[ethyl(pyridin-4-ylmethyl)amino]hexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-[ethyl(pyridin-4-ylmethyl)amino]hexyl]carbamate
PubChem CID23625663
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Namebenzyl N-[6-[ethyl(pyridin-4-ylmethyl)amino]hexyl]carbamate
SMILESCCN(CCCCCCNC(=O)OCc1ccccc1)Cc1ccncc1
InChIInChI=1S/C22H31N3O2/c1-2-25(18-20-12-15-23-16-13-20)17-9-4-3-8-14-24-22(26)27-19-21-10-6-5-7-11-21/h5-7,10-13,15-16H,2-4,8-9,14,17-19H2,1H3,(H,24,26)
InChIKeyPTIKLWZABUVQGJ-UHFFFAOYSA-N
XLogP4.39
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.39
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
benzyl N-[4-[benzyl-[3-(phenoxycarbonyl(15N)amino)propyl](15N)amino](1,4-13C2)butyl]carbamate
CID 10696527
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]carbamate
CID 23625344
benzyl N-[(2S)-1-[4-(diethylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71211470
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-(8-bromooctyl)carbamate
CID 86200547
[2-(octadecylcarbamoyl)phenyl]methyl N-[3-(dibenzylamino)propyl]carbamate
CID 70150993
benzyl N-(3-aminopropyl)carbamate;hydron;chloride
CID 44828785
benzyl N-[4-oxo-4-[[phenyl(pyridin-4-yl)methyl]amino]butyl]carbamate
CID 44765105
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-[ethyl(pyridin-4-ylmethyl)amino]hexyl]carbamate?
The IUPAC name of benzyl N-[6-[ethyl(pyridin-4-ylmethyl)amino]hexyl]carbamate (CID 23625663) is benzyl N-[6-[ethyl(pyridin-4-ylmethyl)amino]hexyl]carbamate.
What is the SMILES notation for benzyl N-[6-[ethyl(pyridin-4-ylmethyl)amino]hexyl]carbamate?
The canonical SMILES for benzyl N-[6-[ethyl(pyridin-4-ylmethyl)amino]hexyl]carbamate is CCN(CCCCCCNC(=O)OCc1ccccc1)Cc1ccncc1.
What is the InChIKey of benzyl N-[6-[ethyl(pyridin-4-ylmethyl)amino]hexyl]carbamate?
The InChIKey is PTIKLWZABUVQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-2-25(18-20-12-15-23-16-13-20)17-9-4-3-8-14-24-22(26)27-19-21-10-6-5-7-11-21/h5-7,10-13,15-16H,2-4,8-9,14,17-19H2,1H3,(H,24,26).
What are the key properties of benzyl N-[6-[ethyl(pyridin-4-ylmethyl)amino]hexyl]carbamate?
benzyl N-[6-[ethyl(pyridin-4-ylmethyl)amino]hexyl]carbamate has a molecular weight of 369.51 g/mol, XLogP of 4.39, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-[ethyl(pyridin-4-ylmethyl)amino]hexyl]carbamate is sourced from PubChem (CID 23625663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).