[1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-(4-tert-butylphenyl)carbamate

C22H29ClN2O2 — CID 11591072

IUPAC[1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-(4-tert-butylphenyl)carbamate
SMILESCN(C)CCC(OC(=O)Nc1ccc(C(C)(C)C)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H29ClN2O2/c1-22(2,3)17-8-12-19(13-9-17)24-21(26)27-20(14-15-25(4)5)16-6-10-18(23)11-7-16/h6-13,20H,14-15H2,1-5H3,(H,24,26)
InChIKeyBYXDKMUOJWVBEJ-UHFFFAOYSA-N
MW388.94 g/mol
LogP5.88
Rot. Bonds6

About [1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-(4-tert-butylphenyl)carbamate

[1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-(4-tert-butylphenyl)carbamate (PubChem CID 11591072) has the molecular formula C22H29ClN2O2 and a molecular weight of 388.94 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-(4-tert-butylphenyl)carbamate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-(4-tert-butylphenyl)carbamate
PubChem CID11591072
Molecular FormulaC22H29ClN2O2
Molecular Weight388.94 g/mol
Exact Mass388.19
IUPAC Name[1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-(4-tert-butylphenyl)carbamate
SMILESCN(C)CCC(OC(=O)Nc1ccc(C(C)(C)C)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H29ClN2O2/c1-22(2,3)17-8-12-19(13-9-17)24-21(26)27-20(14-15-25(4)5)16-6-10-18(23)11-7-16/h6-13,20H,14-15H2,1-5H3,(H,24,26)
InChIKeyBYXDKMUOJWVBEJ-UHFFFAOYSA-N
XLogP5.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.94
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(benzyloxy)piperidino]butyl-N-(4-chlorophenyl)carbamate
CID 10223679
[1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-[4-(trifluoromethyl)phenyl]carbamate
CID 11526048
[1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-naphthalen-2-ylcarbamate
CID 11653844
[3-[4-(3-Chlorophenyl)piperazin-1-yl]-1-phenylpropyl] carbamate
CID 67281064
[3-[4-(4-Chlorophenyl)piperazin-1-yl]-1-phenylpropyl] carbamate
CID 67281893
(4-chlorophenyl)methyl N-[4-[(3S)-piperidin-3-yl]phenyl]carbamate
CID 67239516
1-(4-chlorophenyl)ethyl N-(4-pyrrolidin-3-ylphenyl)carbamate
CID 67240143
(RS)-(4-pyrrolidin-3-yl-phenyl)-carbamic acid 2-(4-chloro-phenyl)-ethyl ester
CID 67240753
Phenyl-carbamic acid (3R,4S)-4-(4-chloro-phenyl)-1-methyl-piperidin-3-ylmethyl ester
CID 11462502
[1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-(4-phenylphenyl)carbamate
CID 11627432
4-[4-(benzhydryloxy)piperidino]butyl-N-(4-chlorophenyl)carbamate
CID 10117403
[1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-(2-methylphenyl)carbamate
CID 11604535

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-(4-tert-butylphenyl)carbamate?
The IUPAC name of [1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-(4-tert-butylphenyl)carbamate (CID 11591072) is [1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-(4-tert-butylphenyl)carbamate.
What is the SMILES notation for [1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-(4-tert-butylphenyl)carbamate?
The canonical SMILES for [1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-(4-tert-butylphenyl)carbamate is CN(C)CCC(OC(=O)Nc1ccc(C(C)(C)C)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-(4-tert-butylphenyl)carbamate?
The InChIKey is BYXDKMUOJWVBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O2/c1-22(2,3)17-8-12-19(13-9-17)24-21(26)27-20(14-15-25(4)5)16-6-10-18(23)11-7-16/h6-13,20H,14-15H2,1-5H3,(H,24,26).
What are the key properties of [1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-(4-tert-butylphenyl)carbamate?
[1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-(4-tert-butylphenyl)carbamate has a molecular weight of 388.94 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-(4-tert-butylphenyl)carbamate is sourced from PubChem (CID 11591072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).