tert-butyl N-[3-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-3-oxopropyl]carbamate

C20H32ClN3O3 — CID 43044946

IUPACtert-butyl N-[3-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-3-oxopropyl]carbamate
SMILESCCN(CC)C(CNC(=O)CCNC(=O)OC(C)(C)C)c1ccccc1Cl
InChIInChI=1S/C20H32ClN3O3/c1-6-24(7-2)17(15-10-8-9-11-16(15)21)14-23-18(25)12-13-22-19(26)27-20(3,4)5/h8-11,17H,6-7,12-14H2,1-5H3,(H,22,26)(H,23,25)
InChIKeyCMTNSGLCGANIKS-UHFFFAOYSA-N
MW397.95 g/mol
LogP3.75
Rot. Bonds9

About tert-butyl N-[3-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-3-oxopropyl]carbamate (PubChem CID 43044946) has the molecular formula C20H32ClN3O3 and a molecular weight of 397.95 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-3-oxopropyl]carbamate
PubChem CID43044946
Molecular FormulaC20H32ClN3O3
Molecular Weight397.95 g/mol
Exact Mass397.21
IUPAC Nametert-butyl N-[3-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-3-oxopropyl]carbamate
SMILESCCN(CC)C(CNC(=O)CCNC(=O)OC(C)(C)C)c1ccccc1Cl
InChIInChI=1S/C20H32ClN3O3/c1-6-24(7-2)17(15-10-8-9-11-16(15)21)14-23-18(25)12-13-22-19(26)27-20(3,4)5/h8-11,17H,6-7,12-14H2,1-5H3,(H,22,26)(H,23,25)
InChIKeyCMTNSGLCGANIKS-UHFFFAOYSA-N
XLogP3.75
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]butanamide
CID 34948840
N-[3-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-3-oxopropyl]furan-3-carboxamide
CID 46430168
tert-butyl N-[(2R)-2-amino-2-(2-chlorophenyl)ethyl]carbamate
CID 51601253
N-[(2S)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-(3,4-dimethylphenoxy)acetamide
CID 34948899
2-(6-chloro-2-methyl-3-pyridinyl)-N-[(2R)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]acetamide
CID 97099413
N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 46522484
tert-butyl N-[2-(2-chlorophenyl)-3-hydroxypropyl]carbamate
CID 66635358
tert-butyl N-[3-amino-2-(2-chlorophenyl)propyl]carbamate
CID 84730749
N-tert-butyl-2-[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111323978
N-[(2R)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]-4-methoxybenzamide
CID 42279457
N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-(4-sulfamoylphenyl)acetamide
CID 56547079
3-amino-N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methylbutanamide;dihydrochloride
CID 120502499

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-3-oxopropyl]carbamate (CID 43044946) is tert-butyl N-[3-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-3-oxopropyl]carbamate is CCN(CC)C(CNC(=O)CCNC(=O)OC(C)(C)C)c1ccccc1Cl.
What is the InChIKey of tert-butyl N-[3-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-3-oxopropyl]carbamate?
The InChIKey is CMTNSGLCGANIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN3O3/c1-6-24(7-2)17(15-10-8-9-11-16(15)21)14-23-18(25)12-13-22-19(26)27-20(3,4)5/h8-11,17H,6-7,12-14H2,1-5H3,(H,22,26)(H,23,25).
What are the key properties of tert-butyl N-[3-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-3-oxopropyl]carbamate has a molecular weight of 397.95 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 43044946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).