methyl N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]carbamate

C19H30ClN5O2 — CID 165408262

IUPACmethyl N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]carbamate
SMILESCOC(=O)NCC1CNC(c2ccc(C)c(Cl)c2)NC1N1CCC(CN)C1
InChIInChI=1S/C19H30ClN5O2/c1-12-3-4-14(7-16(12)20)17-22-9-15(10-23-19(26)27-2)18(24-17)25-6-5-13(8-21)11-25/h3-4,7,13,15,17-18,22,24H,5-6,8-11,21H2,1-2H3,(H,23,26)
InChIKeyWXVWMSYESXCSGW-UHFFFAOYSA-N
MW395.94 g/mol
LogP1.42
Rot. Bonds5

About methyl N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]carbamate

methyl N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]carbamate (PubChem CID 165408262) has the molecular formula C19H30ClN5O2 and a molecular weight of 395.94 g/mol. Its IUPAC name is methyl N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]carbamate
PubChem CID165408262
Molecular FormulaC19H30ClN5O2
Molecular Weight395.94 g/mol
Exact Mass395.21
IUPAC Namemethyl N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]carbamate
SMILESCOC(=O)NCC1CNC(c2ccc(C)c(Cl)c2)NC1N1CCC(CN)C1
InChIInChI=1S/C19H30ClN5O2/c1-12-3-4-14(7-16(12)20)17-22-9-15(10-23-19(26)27-2)18(24-17)25-6-5-13(8-21)11-25/h3-4,7,13,15,17-18,22,24H,5-6,8-11,21H2,1-2H3,(H,23,26)
InChIKeyWXVWMSYESXCSGW-UHFFFAOYSA-N
XLogP1.42
TPSA91.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.94
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]carbamate?
The IUPAC name of methyl N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]carbamate (CID 165408262) is methyl N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]carbamate is COC(=O)NCC1CNC(c2ccc(C)c(Cl)c2)NC1N1CCC(CN)C1.
What is the InChIKey of methyl N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]carbamate?
The InChIKey is WXVWMSYESXCSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN5O2/c1-12-3-4-14(7-16(12)20)17-22-9-15(10-23-19(26)27-2)18(24-17)25-6-5-13(8-21)11-25/h3-4,7,13,15,17-18,22,24H,5-6,8-11,21H2,1-2H3,(H,23,26).
What are the key properties of methyl N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]carbamate?
methyl N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]carbamate has a molecular weight of 395.94 g/mol, XLogP of 1.42, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]carbamate is sourced from PubChem (CID 165408262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).