tert-butyl N-methyl-N-[2-(1-pyridin-3-ylethylcarbamoylamino)ethyl]carbamate

C16H26N4O3 — CID 56827108

IUPACtert-butyl N-methyl-N-[2-(1-pyridin-3-ylethylcarbamoylamino)ethyl]carbamate
SMILESCC(NC(=O)NCCN(C)C(=O)OC(C)(C)C)c1cccnc1
InChIInChI=1S/C16H26N4O3/c1-12(13-7-6-8-17-11-13)19-14(21)18-9-10-20(5)15(22)23-16(2,3)4/h6-8,11-12H,9-10H2,1-5H3,(H2,18,19,21)
InChIKeyJLDUATPWIQSFJS-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.31
Rot. Bonds5

About tert-butyl N-methyl-N-[2-(1-pyridin-3-ylethylcarbamoylamino)ethyl]carbamate

tert-butyl N-methyl-N-[2-(1-pyridin-3-ylethylcarbamoylamino)ethyl]carbamate (PubChem CID 56827108) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-(1-pyridin-3-ylethylcarbamoylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-(1-pyridin-3-ylethylcarbamoylamino)ethyl]carbamate
PubChem CID56827108
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Nametert-butyl N-methyl-N-[2-(1-pyridin-3-ylethylcarbamoylamino)ethyl]carbamate
SMILESCC(NC(=O)NCCN(C)C(=O)OC(C)(C)C)c1cccnc1
InChIInChI=1S/C16H26N4O3/c1-12(13-7-6-8-17-11-13)19-14(21)18-9-10-20(5)15(22)23-16(2,3)4/h6-8,11-12H,9-10H2,1-5H3,(H2,18,19,21)
InChIKeyJLDUATPWIQSFJS-UHFFFAOYSA-N
XLogP2.31
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-methyl-N-[3-(1-pyridin-3-ylethylamino)propyl]carbamate
CID 103894812
tert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate
CID 163661402
tert-butyl N-methyl-N-[2-(1-pyridin-4-ylethylamino)ethyl]carbamate
CID 103882830
tert-butyl N-methyl-N-[2-(methylamino)-2-pyridin-3-ylethyl]carbamate
CID 116861299
tert-butyl N-[2-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]ethyl]-N-methylcarbamate
CID 95573082
1-methyl-3-(1-pyridin-3-ylethyl)urea
CID 115576611
tert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate;tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate
CID 165093627
2-methyl-3-(1-pyridin-3-ylethylcarbamoylamino)propanoic acid
CID 62670638
2-(dimethylcarbamoylamino)-N-[(1S)-1-pyridin-3-ylethyl]acetamide
CID 125447432
tert-butyl N-methyl-N-[3-(pyridin-3-ylmethylamino)propyl]carbamate
CID 103647372
2,2-dimethyl-N-(1-pyridin-3-ylethyl)propanamide
CID 60717480
tert-butyl N-[2-(1-pyridin-3-ylethylamino)pentyl]carbamate
CID 107253837

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-(1-pyridin-3-ylethylcarbamoylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-(1-pyridin-3-ylethylcarbamoylamino)ethyl]carbamate (CID 56827108) is tert-butyl N-methyl-N-[2-(1-pyridin-3-ylethylcarbamoylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-(1-pyridin-3-ylethylcarbamoylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-(1-pyridin-3-ylethylcarbamoylamino)ethyl]carbamate is CC(NC(=O)NCCN(C)C(=O)OC(C)(C)C)c1cccnc1.
What is the InChIKey of tert-butyl N-methyl-N-[2-(1-pyridin-3-ylethylcarbamoylamino)ethyl]carbamate?
The InChIKey is JLDUATPWIQSFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-12(13-7-6-8-17-11-13)19-14(21)18-9-10-20(5)15(22)23-16(2,3)4/h6-8,11-12H,9-10H2,1-5H3,(H2,18,19,21).
What are the key properties of tert-butyl N-methyl-N-[2-(1-pyridin-3-ylethylcarbamoylamino)ethyl]carbamate?
tert-butyl N-methyl-N-[2-(1-pyridin-3-ylethylcarbamoylamino)ethyl]carbamate has a molecular weight of 322.41 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-(1-pyridin-3-ylethylcarbamoylamino)ethyl]carbamate is sourced from PubChem (CID 56827108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).