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

C19H24N4O2 — CID 141072082

IUPACethyl N-[3-(6,8-diamino-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(C2CN(C)Cc3c(N)cc(N)cc32)c1
InChIInChI=1S/C19H24N4O2/c1-3-25-19(24)22-14-6-4-5-12(7-14)16-10-23(2)11-17-15(16)8-13(20)9-18(17)21/h4-9,16H,3,10-11,20-21H2,1-2H3,(H,22,24)
InChIKeyCMJICTBGBSCGAJ-UHFFFAOYSA-N
MW340.43 g/mol
LogP3.00
Rot. Bonds3

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

ethyl N-[3-(6,8-diamino-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamate (PubChem CID 141072082) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is ethyl N-[3-(6,8-diamino-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-(6,8-diamino-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamate
PubChem CID141072082
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Nameethyl N-[3-(6,8-diamino-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(C2CN(C)Cc3c(N)cc(N)cc32)c1
InChIInChI=1S/C19H24N4O2/c1-3-25-19(24)22-14-6-4-5-12(7-14)16-10-23(2)11-17-15(16)8-13(20)9-18(17)21/h4-9,16H,3,10-11,20-21H2,1-2H3,(H,22,24)
InChIKeyCMJICTBGBSCGAJ-UHFFFAOYSA-N
XLogP3.00
TPSA93.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)ethyl N-[4-(8-amino-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamate
CID 89200401
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]urea
CID 70906028
N-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide;ethane
CID 142248465
1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylsulfanylurea
CID 87633613
3-(8-amino-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenol
CID 20531690
1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(dimethylamino)propyl]urea
CID 22386875
[3-(ethoxycarbonylamino)phenyl]carbamic acid
CID 12763081
(2S)-4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid
CID 58906503
4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid
CID 11442662
1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]urea
CID 86699381
2-chloroethyl N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)carbamate
CID 3029033

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-(6,8-diamino-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamate?
The IUPAC name of ethyl N-[3-(6,8-diamino-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamate (CID 141072082) is ethyl N-[3-(6,8-diamino-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-(6,8-diamino-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamate?
The canonical SMILES for ethyl N-[3-(6,8-diamino-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamate is CCOC(=O)Nc1cccc(C2CN(C)Cc3c(N)cc(N)cc32)c1.
What is the InChIKey of ethyl N-[3-(6,8-diamino-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamate?
The InChIKey is CMJICTBGBSCGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-3-25-19(24)22-14-6-4-5-12(7-14)16-10-23(2)11-17-15(16)8-13(20)9-18(17)21/h4-9,16H,3,10-11,20-21H2,1-2H3,(H,22,24).
What are the key properties of ethyl N-[3-(6,8-diamino-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamate?
ethyl N-[3-(6,8-diamino-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamate has a molecular weight of 340.43 g/mol, XLogP of 3.00, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-(6,8-diamino-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamate is sourced from PubChem (CID 141072082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).