2-(dimethylamino)ethyl N-[4-(8-amino-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamate

C21H27ClN4O2 — CID 89200401

IUPAC2-(dimethylamino)ethyl N-[4-(8-amino-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamate
SMILESCN(C)CCOC(=O)Nc1ccc(C2CN(C)Cc3c(N)cc(Cl)cc32)cc1
InChIInChI=1S/C21H27ClN4O2/c1-25(2)8-9-28-21(27)24-16-6-4-14(5-7-16)18-12-26(3)13-19-17(18)10-15(22)11-20(19)23/h4-7,10-11,18H,8-9,12-13,23H2,1-3H3,(H,24,27)
InChIKeySVPVXYKCFGHBEY-UHFFFAOYSA-N
MW402.93 g/mol
LogP3.61
Rot. Bonds5

About 2-(dimethylamino)ethyl N-[4-(8-amino-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamate

2-(dimethylamino)ethyl N-[4-(8-amino-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamate (PubChem CID 89200401) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl N-[4-(8-amino-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl N-[4-(8-amino-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamate
PubChem CID89200401
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Name2-(dimethylamino)ethyl N-[4-(8-amino-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamate
SMILESCN(C)CCOC(=O)Nc1ccc(C2CN(C)Cc3c(N)cc(Cl)cc32)cc1
InChIInChI=1S/C21H27ClN4O2/c1-25(2)8-9-28-21(27)24-16-6-4-14(5-7-16)18-12-26(3)13-19-17(18)10-15(22)11-20(19)23/h4-7,10-11,18H,8-9,12-13,23H2,1-3H3,(H,24,27)
InChIKeySVPVXYKCFGHBEY-UHFFFAOYSA-N
XLogP3.61
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl N-[4-(8-amino-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamate?
The IUPAC name of 2-(dimethylamino)ethyl N-[4-(8-amino-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamate (CID 89200401) is 2-(dimethylamino)ethyl N-[4-(8-amino-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamate.
What is the SMILES notation for 2-(dimethylamino)ethyl N-[4-(8-amino-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamate?
The canonical SMILES for 2-(dimethylamino)ethyl N-[4-(8-amino-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamate is CN(C)CCOC(=O)Nc1ccc(C2CN(C)Cc3c(N)cc(Cl)cc32)cc1.
What is the InChIKey of 2-(dimethylamino)ethyl N-[4-(8-amino-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamate?
The InChIKey is SVPVXYKCFGHBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-25(2)8-9-28-21(27)24-16-6-4-14(5-7-16)18-12-26(3)13-19-17(18)10-15(22)11-20(19)23/h4-7,10-11,18H,8-9,12-13,23H2,1-3H3,(H,24,27).
What are the key properties of 2-(dimethylamino)ethyl N-[4-(8-amino-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamate?
2-(dimethylamino)ethyl N-[4-(8-amino-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamate has a molecular weight of 402.93 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl N-[4-(8-amino-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamate is sourced from PubChem (CID 89200401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).