tert-butyl N-[4-(2-chloroanilino)-3-[2-(dimethylamino)ethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C26H36ClN3O4 — CID 156868548

IUPACtert-butyl N-[4-(2-chloroanilino)-3-[2-(dimethylamino)ethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCN(C)CCc1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc1Nc1ccccc1Cl
InChIInChI=1S/C26H36ClN3O4/c1-25(2,3)33-23(31)30(24(32)34-26(4,5)6)19-13-14-21(18(17-19)15-16-29(7)8)28-22-12-10-9-11-20(22)27/h9-14,17,28H,15-16H2,1-8H3
InChIKeyOLWBECDJWPKBAW-UHFFFAOYSA-N
MW490.04 g/mol
LogP6.86
Rot. Bonds6

About tert-butyl N-[4-(2-chloroanilino)-3-[2-(dimethylamino)ethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[4-(2-chloroanilino)-3-[2-(dimethylamino)ethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 156868548) has the molecular formula C26H36ClN3O4 and a molecular weight of 490.04 g/mol. Its IUPAC name is tert-butyl N-[4-(2-chloroanilino)-3-[2-(dimethylamino)ethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-chloroanilino)-3-[2-(dimethylamino)ethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID156868548
Molecular FormulaC26H36ClN3O4
Molecular Weight490.04 g/mol
Exact Mass489.24
IUPAC Nametert-butyl N-[4-(2-chloroanilino)-3-[2-(dimethylamino)ethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCN(C)CCc1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc1Nc1ccccc1Cl
InChIInChI=1S/C26H36ClN3O4/c1-25(2,3)33-23(31)30(24(32)34-26(4,5)6)19-13-14-21(18(17-19)15-16-29(7)8)28-22-12-10-9-11-20(22)27/h9-14,17,28H,15-16H2,1-8H3
InChIKeyOLWBECDJWPKBAW-UHFFFAOYSA-N
XLogP6.86
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.04
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-dichloro-N-[2-[2-(dimethylamino)ethyl]phenyl]aniline
CID 68796254
tert-butyl N-[2-[(2-chlorophenyl)methylamino]ethyl]-N-methylcarbamate
CID 103638800
4-[2-[2-(dimethylamino)ethyl]anilino]benzoic acid
CID 18783963
1-N,2-N-bis(2-chlorophenyl)-4-[3-(dimethylamino)propyl]benzene-1,2-diamine
CID 156563730
N-[2-[2-(dimethylamino)ethyl]phenyl]-2-hydroxy-2,2-diphenylacetamide
CID 167755447
methyl N-[2-(2-chlorophenyl)ethyl]-N-methylcarbamate
CID 144705758
tert-butyl N-[4-(dimethylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 134129739
N-[2-[2-(dimethylamino)ethyl]phenyl]hydroxylamine
CID 57171134
4-[[2-[2-(dimethylamino)ethyl]anilino]methyl]benzoic acid
CID 122033254
tert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[3-(2-hydroxyethylsulfanyl)propyl]carbamate
CID 59153322
methyl 2-[2-(2-iodophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate
CID 11070039
tert-butyl N-[1-(2-chlorophenyl)propan-2-yl]carbamate
CID 63789387

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-chloroanilino)-3-[2-(dimethylamino)ethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-chloroanilino)-3-[2-(dimethylamino)ethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 156868548) is tert-butyl N-[4-(2-chloroanilino)-3-[2-(dimethylamino)ethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-chloroanilino)-3-[2-(dimethylamino)ethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-chloroanilino)-3-[2-(dimethylamino)ethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CN(C)CCc1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc1Nc1ccccc1Cl.
What is the InChIKey of tert-butyl N-[4-(2-chloroanilino)-3-[2-(dimethylamino)ethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is OLWBECDJWPKBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN3O4/c1-25(2,3)33-23(31)30(24(32)34-26(4,5)6)19-13-14-21(18(17-19)15-16-29(7)8)28-22-12-10-9-11-20(22)27/h9-14,17,28H,15-16H2,1-8H3.
What are the key properties of tert-butyl N-[4-(2-chloroanilino)-3-[2-(dimethylamino)ethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[4-(2-chloroanilino)-3-[2-(dimethylamino)ethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 490.04 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-chloroanilino)-3-[2-(dimethylamino)ethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 156868548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).