tert-butyl N-[(1S)-1-[4-(2,4-dimethyl-1,2,3,5-tetrahydro-1,4-diazepin-7-yl)phenyl]ethyl]carbamate

C20H31N3O2 — CID 143125961

IUPACtert-butyl N-[(1S)-1-[4-(2,4-dimethyl-1,2,3,5-tetrahydro-1,4-diazepin-7-yl)phenyl]ethyl]carbamate
SMILESCC1CN(C)CC=C(c2ccc([C@H](C)NC(=O)OC(C)(C)C)cc2)N1
InChIInChI=1S/C20H31N3O2/c1-14-13-23(6)12-11-18(21-14)17-9-7-16(8-10-17)15(2)22-19(24)25-20(3,4)5/h7-11,14-15,21H,12-13H2,1-6H3,(H,22,24)/t14?,15-/m0/s1
InChIKeySBHVSJLOQSRBOS-LOACHALJSA-N
MW345.49 g/mol
LogP3.54
Rot. Bonds3

About tert-butyl N-[(1S)-1-[4-(2,4-dimethyl-1,2,3,5-tetrahydro-1,4-diazepin-7-yl)phenyl]ethyl]carbamate

tert-butyl N-[(1S)-1-[4-(2,4-dimethyl-1,2,3,5-tetrahydro-1,4-diazepin-7-yl)phenyl]ethyl]carbamate (PubChem CID 143125961) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-(2,4-dimethyl-1,2,3,5-tetrahydro-1,4-diazepin-7-yl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[4-(2,4-dimethyl-1,2,3,5-tetrahydro-1,4-diazepin-7-yl)phenyl]ethyl]carbamate
PubChem CID143125961
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Nametert-butyl N-[(1S)-1-[4-(2,4-dimethyl-1,2,3,5-tetrahydro-1,4-diazepin-7-yl)phenyl]ethyl]carbamate
SMILESCC1CN(C)CC=C(c2ccc([C@H](C)NC(=O)OC(C)(C)C)cc2)N1
InChIInChI=1S/C20H31N3O2/c1-14-13-23(6)12-11-18(21-14)17-9-7-16(8-10-17)15(2)22-19(24)25-20(3,4)5/h7-11,14-15,21H,12-13H2,1-6H3,(H,22,24)/t14?,15-/m0/s1
InChIKeySBHVSJLOQSRBOS-LOACHALJSA-N
XLogP3.54
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1S)-1-[4-(2,4-dimethyl-1,2,3,5-tetrahydro-1,4-diazepin-7-yl)phenyl]ethyl]carbamate with MolForge

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Related Compounds

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tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
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tert-butyl N-[(1R)-1-[4-[(3S)-3-methylmorpholin-4-yl]phenyl]ethyl]carbamate
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tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
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tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-(2,4-dimethyl-1,2,3,5-tetrahydro-1,4-diazepin-7-yl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[4-(2,4-dimethyl-1,2,3,5-tetrahydro-1,4-diazepin-7-yl)phenyl]ethyl]carbamate (CID 143125961) is tert-butyl N-[(1S)-1-[4-(2,4-dimethyl-1,2,3,5-tetrahydro-1,4-diazepin-7-yl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[4-(2,4-dimethyl-1,2,3,5-tetrahydro-1,4-diazepin-7-yl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[4-(2,4-dimethyl-1,2,3,5-tetrahydro-1,4-diazepin-7-yl)phenyl]ethyl]carbamate is CC1CN(C)CC=C(c2ccc([C@H](C)NC(=O)OC(C)(C)C)cc2)N1.
What is the InChIKey of tert-butyl N-[(1S)-1-[4-(2,4-dimethyl-1,2,3,5-tetrahydro-1,4-diazepin-7-yl)phenyl]ethyl]carbamate?
The InChIKey is SBHVSJLOQSRBOS-LOACHALJSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-14-13-23(6)12-11-18(21-14)17-9-7-16(8-10-17)15(2)22-19(24)25-20(3,4)5/h7-11,14-15,21H,12-13H2,1-6H3,(H,22,24)/t14?,15-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[4-(2,4-dimethyl-1,2,3,5-tetrahydro-1,4-diazepin-7-yl)phenyl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[4-(2,4-dimethyl-1,2,3,5-tetrahydro-1,4-diazepin-7-yl)phenyl]ethyl]carbamate has a molecular weight of 345.49 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[4-(2,4-dimethyl-1,2,3,5-tetrahydro-1,4-diazepin-7-yl)phenyl]ethyl]carbamate is sourced from PubChem (CID 143125961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).