tert-butyl N-[2-[[3-[4-(aminomethyl)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate

C22H29N3O3 — CID 70570674

IUPACtert-butyl N-[2-[[3-[4-(aminomethyl)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
SMILESCN(Cc1cccc(-c2ccc(CN)cc2)c1)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C22H29N3O3/c1-22(2,3)28-21(27)24-14-20(26)25(4)15-17-6-5-7-19(12-17)18-10-8-16(13-23)9-11-18/h5-12H,13-15,23H2,1-4H3,(H,24,27)
InChIKeySBSGVGMTQKPJBG-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.30
Rot. Bonds6

About tert-butyl N-[2-[[3-[4-(aminomethyl)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[3-[4-(aminomethyl)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate (PubChem CID 70570674) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[4-(aminomethyl)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-[4-(aminomethyl)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
PubChem CID70570674
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Nametert-butyl N-[2-[[3-[4-(aminomethyl)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
SMILESCN(Cc1cccc(-c2ccc(CN)cc2)c1)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C22H29N3O3/c1-22(2,3)28-21(27)24-14-20(26)25(4)15-17-6-5-7-19(12-17)18-10-8-16(13-23)9-11-18/h5-12H,13-15,23H2,1-4H3,(H,24,27)
InChIKeySBSGVGMTQKPJBG-UHFFFAOYSA-N
XLogP3.30
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[[3-(4-acetamidophenyl)phenyl]methyl-methylamino]-2-oxoethyl]carbamate
CID 70571297
tert-butyl N-[2-[[3-[4-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
CID 70570581
tert-butyl N-[2-[[3-[4-(2,3-dihydroxypropanoylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
CID 70570561
4-[4-[3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]phenyl]piperazine-1-carboxylic acid
CID 123261697
tert-butyl N-[2-[methyl-[[3-[4-[methyl(oxan-4-yl)carbamoyl]phenyl]phenyl]methyl]amino]-2-oxoethyl]carbamate
CID 70570517
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
tert-butyl N-[3-[methyl-[(4-phenylphenyl)methyl]amino]-3-oxopropyl]carbamate
CID 46588215
tert-butyl N-[2-[methyl-[[3-[2-(oxan-4-ylmethylcarbamoyl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate
CID 70582790
tert-butyl N-[3-[4-(aminomethyl)phenyl]phenyl]carbamate
CID 59206790
tert-butyl N-[2-[methyl-[[3-[2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate
CID 70571052
tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
CID 70570646
tert-butyl N-[2-[[3-[2-[4-(6-amino-3-pyridinyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
CID 70572200

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-[4-(aminomethyl)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-[4-(aminomethyl)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate (CID 70570674) is tert-butyl N-[2-[[3-[4-(aminomethyl)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-[4-(aminomethyl)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-[4-(aminomethyl)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate is CN(Cc1cccc(-c2ccc(CN)cc2)c1)C(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[3-[4-(aminomethyl)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate?
The InChIKey is SBSGVGMTQKPJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-22(2,3)28-21(27)24-14-20(26)25(4)15-17-6-5-7-19(12-17)18-10-8-16(13-23)9-11-18/h5-12H,13-15,23H2,1-4H3,(H,24,27).
What are the key properties of tert-butyl N-[2-[[3-[4-(aminomethyl)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[3-[4-(aminomethyl)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate has a molecular weight of 383.49 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-[4-(aminomethyl)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 70570674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).