N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]acetamide

C15H18N4O2 — CID 66576105

IUPACN-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]acetamide
SMILESCCNC(=O)Nc1cc2cccc(CNC(C)=O)c2cn1
InChIInChI=1S/C15H18N4O2/c1-3-16-15(21)19-14-7-11-5-4-6-12(8-17-10(2)20)13(11)9-18-14/h4-7,9H,3,8H2,1-2H3,(H,17,20)(H2,16,18,19,21)
InChIKeyPHVSBGHEBCXINO-UHFFFAOYSA-N
MW286.34 g/mol
LogP2.01
Rot. Bonds4

About N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]acetamide

N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]acetamide (PubChem CID 66576105) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]acetamide
PubChem CID66576105
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC NameN-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]acetamide
SMILESCCNC(=O)Nc1cc2cccc(CNC(C)=O)c2cn1
InChIInChI=1S/C15H18N4O2/c1-3-16-15(21)19-14-7-11-5-4-6-12(8-17-10(2)20)13(11)9-18-14/h4-7,9H,3,8H2,1-2H3,(H,17,20)(H2,16,18,19,21)
InChIKeyPHVSBGHEBCXINO-UHFFFAOYSA-N
XLogP2.01
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]prop-2-ynamide
CID 123220049
N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]cyclopropanecarboxamide
CID 123999228
N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]pyridine-2-carboxamide
CID 66576180
pyridin-3-ylmethyl N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]carbamate
CID 66576184
1-ethyl-3-[8-(1H-imidazol-2-ylmethyl)isoquinolin-3-yl]urea
CID 67450978
1-ethyl-3-[8-(pyridin-2-yloxymethyl)isoquinolin-3-yl]urea
CID 67447739
1-ethyl-3-[8-[(2-methyl-3-pyridinyl)oxymethyl]isoquinolin-3-yl]urea;hydrochloride
CID 67449709
1-ethyl-3-[8-(3-methylanilino)isoquinolin-3-yl]urea
CID 141308387
1-ethyl-3-[8-(4-methylanilino)isoquinolin-3-yl]urea
CID 141308384
2-[3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]phenyl]acetic acid
CID 67448484
3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide
CID 67450696
4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide;hydrochloride
CID 89499661

Frequently Asked Questions

What is the IUPAC name of N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]acetamide?
The IUPAC name of N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]acetamide (CID 66576105) is N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]acetamide?
The canonical SMILES for N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]acetamide is CCNC(=O)Nc1cc2cccc(CNC(C)=O)c2cn1.
What is the InChIKey of N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]acetamide?
The InChIKey is PHVSBGHEBCXINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-3-16-15(21)19-14-7-11-5-4-6-12(8-17-10(2)20)13(11)9-18-14/h4-7,9H,3,8H2,1-2H3,(H,17,20)(H2,16,18,19,21).
What are the key properties of N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]acetamide?
N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]acetamide has a molecular weight of 286.34 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]acetamide is sourced from PubChem (CID 66576105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).