tert-butyl N-[2-[[1-[4-[(1S)-1-aminoethyl]phenyl]-3-methoxypropyl]amino]ethyl]-N-propylcarbamate

C22H39N3O3 — CID 155472986

IUPACtert-butyl N-[2-[[1-[4-[(1S)-1-aminoethyl]phenyl]-3-methoxypropyl]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CCNC(CCOC)c1ccc([C@H](C)N)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H39N3O3/c1-7-14-25(21(26)28-22(3,4)5)15-13-24-20(12-16-27-6)19-10-8-18(9-11-19)17(2)23/h8-11,17,20,24H,7,12-16,23H2,1-6H3/t17-,20?/m0/s1
InChIKeyPOYHRMQISIDNJB-DIMJTDRSSA-N
MW393.57 g/mol
LogP4.02
Rot. Bonds11

About tert-butyl N-[2-[[1-[4-[(1S)-1-aminoethyl]phenyl]-3-methoxypropyl]amino]ethyl]-N-propylcarbamate

tert-butyl N-[2-[[1-[4-[(1S)-1-aminoethyl]phenyl]-3-methoxypropyl]amino]ethyl]-N-propylcarbamate (PubChem CID 155472986) has the molecular formula C22H39N3O3 and a molecular weight of 393.57 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-[4-[(1S)-1-aminoethyl]phenyl]-3-methoxypropyl]amino]ethyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-[4-[(1S)-1-aminoethyl]phenyl]-3-methoxypropyl]amino]ethyl]-N-propylcarbamate
PubChem CID155472986
Molecular FormulaC22H39N3O3
Molecular Weight393.57 g/mol
Exact Mass393.30
IUPAC Nametert-butyl N-[2-[[1-[4-[(1S)-1-aminoethyl]phenyl]-3-methoxypropyl]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CCNC(CCOC)c1ccc([C@H](C)N)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H39N3O3/c1-7-14-25(21(26)28-22(3,4)5)15-13-24-20(12-16-27-6)19-10-8-18(9-11-19)17(2)23/h8-11,17,20,24H,7,12-16,23H2,1-6H3/t17-,20?/m0/s1
InChIKeyPOYHRMQISIDNJB-DIMJTDRSSA-N
XLogP4.02
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[[1-[4-[(1S)-1-aminoethyl]phenyl]-3-methoxypropyl]amino]ethyl]-N-propylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-(1-phenylethylamino)ethyl]-N-propylcarbamate
CID 107246051
tert-butyl N-(2-methoxyethyl)-N-[2-(1-thiophen-2-ylpropylamino)ethyl]carbamate
CID 103906226
tert-butyl N-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]ethyl]-N-(2-methoxyethyl)carbamate
CID 107256998
tert-butyl N-[2-[1-(3-chlorophenyl)ethylamino]ethyl]-N-propylcarbamate
CID 107246027
tert-butyl N-(2-methoxyethyl)-N-[2-(2-methylpentan-3-ylamino)ethyl]carbamate
CID 103906265
tert-butyl N-[3-(4-aminophenyl)-3-hydroxypropyl]-N-propylcarbamate
CID 123841840
tert-butyl N-[2-[1-(furan-2-yl)propan-2-ylamino]ethyl]-N-(2-methoxyethyl)carbamate
CID 107256902
1-(4-tert-butylphenyl)-3-methoxy-N-propylpropan-1-amine
CID 55085543
tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-N-propylcarbamate
CID 107246033
tert-butyl N-[2-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]ethyl]-N-propylcarbamate
CID 103904692
tert-butyl N-ethyl-N-[2-(1-phenylethylamino)ethyl]carbamate
CID 103716862
tert-butyl N-[2-(hex-5-en-2-ylamino)ethyl]-N-(2-methoxyethyl)carbamate
CID 104583664

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-[4-[(1S)-1-aminoethyl]phenyl]-3-methoxypropyl]amino]ethyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[2-[[1-[4-[(1S)-1-aminoethyl]phenyl]-3-methoxypropyl]amino]ethyl]-N-propylcarbamate (CID 155472986) is tert-butyl N-[2-[[1-[4-[(1S)-1-aminoethyl]phenyl]-3-methoxypropyl]amino]ethyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-[4-[(1S)-1-aminoethyl]phenyl]-3-methoxypropyl]amino]ethyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[1-[4-[(1S)-1-aminoethyl]phenyl]-3-methoxypropyl]amino]ethyl]-N-propylcarbamate is CCCN(CCNC(CCOC)c1ccc([C@H](C)N)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[1-[4-[(1S)-1-aminoethyl]phenyl]-3-methoxypropyl]amino]ethyl]-N-propylcarbamate?
The InChIKey is POYHRMQISIDNJB-DIMJTDRSSA-N. The full InChI is InChI=1S/C22H39N3O3/c1-7-14-25(21(26)28-22(3,4)5)15-13-24-20(12-16-27-6)19-10-8-18(9-11-19)17(2)23/h8-11,17,20,24H,7,12-16,23H2,1-6H3/t17-,20?/m0/s1.
What are the key properties of tert-butyl N-[2-[[1-[4-[(1S)-1-aminoethyl]phenyl]-3-methoxypropyl]amino]ethyl]-N-propylcarbamate?
tert-butyl N-[2-[[1-[4-[(1S)-1-aminoethyl]phenyl]-3-methoxypropyl]amino]ethyl]-N-propylcarbamate has a molecular weight of 393.57 g/mol, XLogP of 4.02, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-[4-[(1S)-1-aminoethyl]phenyl]-3-methoxypropyl]amino]ethyl]-N-propylcarbamate is sourced from PubChem (CID 155472986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).