tert-butyl N-benzyl-N-[3-(3,4-dichloroanilino)butyl]carbamate

C22H28Cl2N2O2 — CID 70963514

IUPACtert-butyl N-benzyl-N-[3-(3,4-dichloroanilino)butyl]carbamate
SMILESCC(CCN(Cc1ccccc1)C(=O)OC(C)(C)C)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H28Cl2N2O2/c1-16(25-18-10-11-19(23)20(24)14-18)12-13-26(21(27)28-22(2,3)4)15-17-8-6-5-7-9-17/h5-11,14,16,25H,12-13,15H2,1-4H3
InChIKeySIPHVSOKODJQIP-UHFFFAOYSA-N
MW423.38 g/mol
LogP6.62
Rot. Bonds7

About tert-butyl N-benzyl-N-[3-(3,4-dichloroanilino)butyl]carbamate

tert-butyl N-benzyl-N-[3-(3,4-dichloroanilino)butyl]carbamate (PubChem CID 70963514) has the molecular formula C22H28Cl2N2O2 and a molecular weight of 423.38 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[3-(3,4-dichloroanilino)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[3-(3,4-dichloroanilino)butyl]carbamate
PubChem CID70963514
Molecular FormulaC22H28Cl2N2O2
Molecular Weight423.38 g/mol
Exact Mass422.15
IUPAC Nametert-butyl N-benzyl-N-[3-(3,4-dichloroanilino)butyl]carbamate
SMILESCC(CCN(Cc1ccccc1)C(=O)OC(C)(C)C)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H28Cl2N2O2/c1-16(25-18-10-11-19(23)20(24)14-18)12-13-26(21(27)28-22(2,3)4)15-17-8-6-5-7-9-17/h5-11,14,16,25H,12-13,15H2,1-4H3
InChIKeySIPHVSOKODJQIP-UHFFFAOYSA-N
XLogP6.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.38
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dichloro-N-(4-phenylbutan-2-yl)aniline
CID 43110414
tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 102250627
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate
CID 70021346
methyl (2S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylpropanoate
CID 134924895
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
tert-butyl N-benzyl-N-(6-methoxy-4-methyl-3-oxohexyl)carbamate
CID 165465585
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 171066402
tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(3,3-diethoxypropyl)carbamate
CID 171066618
tert-butyl N-benzyl-N-(3,3-dimethyl-4-oxobutyl)carbamate
CID 146629993

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[3-(3,4-dichloroanilino)butyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[3-(3,4-dichloroanilino)butyl]carbamate (CID 70963514) is tert-butyl N-benzyl-N-[3-(3,4-dichloroanilino)butyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[3-(3,4-dichloroanilino)butyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[3-(3,4-dichloroanilino)butyl]carbamate is CC(CCN(Cc1ccccc1)C(=O)OC(C)(C)C)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl N-benzyl-N-[3-(3,4-dichloroanilino)butyl]carbamate?
The InChIKey is SIPHVSOKODJQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N2O2/c1-16(25-18-10-11-19(23)20(24)14-18)12-13-26(21(27)28-22(2,3)4)15-17-8-6-5-7-9-17/h5-11,14,16,25H,12-13,15H2,1-4H3.
What are the key properties of tert-butyl N-benzyl-N-[3-(3,4-dichloroanilino)butyl]carbamate?
tert-butyl N-benzyl-N-[3-(3,4-dichloroanilino)butyl]carbamate has a molecular weight of 423.38 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[3-(3,4-dichloroanilino)butyl]carbamate is sourced from PubChem (CID 70963514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).