N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]isoquinoline-1-carboxamide

C21H22N4O2 — CID 51128129

IUPACN-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]isoquinoline-1-carboxamide
SMILESCC(C)NC(=O)Nc1ccc(CNC(=O)c2nccc3ccccc23)cc1
InChIInChI=1S/C21H22N4O2/c1-14(2)24-21(27)25-17-9-7-15(8-10-17)13-23-20(26)19-18-6-4-3-5-16(18)11-12-22-19/h3-12,14H,13H2,1-2H3,(H,23,26)(H2,24,25,27)
InChIKeyLOYMJHTUWVBHMY-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.69
Rot. Bonds5

About N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]isoquinoline-1-carboxamide

N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]isoquinoline-1-carboxamide (PubChem CID 51128129) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]isoquinoline-1-carboxamide
PubChem CID51128129
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC NameN-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]isoquinoline-1-carboxamide
SMILESCC(C)NC(=O)Nc1ccc(CNC(=O)c2nccc3ccccc23)cc1
InChIInChI=1S/C21H22N4O2/c1-14(2)24-21(27)25-17-9-7-15(8-10-17)13-23-20(26)19-18-6-4-3-5-16(18)11-12-22-19/h3-12,14H,13H2,1-2H3,(H,23,26)(H2,24,25,27)
InChIKeyLOYMJHTUWVBHMY-UHFFFAOYSA-N
XLogP3.69
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(benzylcarbamothioylamino)methyl]phenyl]-3-propan-2-ylurea
CID 43077296
4-(aminomethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
CID 119293093
N-(2-chloropropyl)isoquinoline-1-carboxamide
CID 114296363
2-naphthalen-1-yl-N-[4-(propan-2-ylcarbamoylamino)phenyl]acetamide
CID 38175338
2-(2-fluoroanilino)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]pyridine-3-carboxamide
CID 60556369
N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-(trifluoromethylsulfanyl)benzamide
CID 60556371
5-chloro-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 55777387
2-phenyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]triazole-4-carboxamide
CID 46456875
N-[(3-methylphenyl)methyl]isoquinoline-1-carboxamide
CID 110850819
3,5-dimethyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-4-(pyridin-3-ylmethoxy)benzamide
CID 46456498
1-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]pyrazole-4-carboxamide
CID 86986258
2-(2-methylphenyl)sulfanyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]acetamide
CID 46464831

Frequently Asked Questions

What is the IUPAC name of N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]isoquinoline-1-carboxamide?
The IUPAC name of N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]isoquinoline-1-carboxamide (CID 51128129) is N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]isoquinoline-1-carboxamide is CC(C)NC(=O)Nc1ccc(CNC(=O)c2nccc3ccccc23)cc1.
What is the InChIKey of N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]isoquinoline-1-carboxamide?
The InChIKey is LOYMJHTUWVBHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-14(2)24-21(27)25-17-9-7-15(8-10-17)13-23-20(26)19-18-6-4-3-5-16(18)11-12-22-19/h3-12,14H,13H2,1-2H3,(H,23,26)(H2,24,25,27).
What are the key properties of N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]isoquinoline-1-carboxamide?
N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]isoquinoline-1-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 51128129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).