N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide

C23H30N4O2 — CID 86925821

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
SMILESCC(C)C(NC(=O)Nc1ccccc1)C(=O)NCCN1CCc2ccccc2C1
InChIInChI=1S/C23H30N4O2/c1-17(2)21(26-23(29)25-20-10-4-3-5-11-20)22(28)24-13-15-27-14-12-18-8-6-7-9-19(18)16-27/h3-11,17,21H,12-16H2,1-2H3,(H,24,28)(H2,25,26,29)
InChIKeyFRXJFITWTHXKAQ-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.01
Rot. Bonds7

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (PubChem CID 86925821) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
PubChem CID86925821
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
SMILESCC(C)C(NC(=O)Nc1ccccc1)C(=O)NCCN1CCc2ccccc2C1
InChIInChI=1S/C23H30N4O2/c1-17(2)21(26-23(29)25-20-10-4-3-5-11-20)22(28)24-13-15-27-14-12-18-8-6-7-9-19(18)16-27/h3-11,17,21H,12-16H2,1-2H3,(H,24,28)(H2,25,26,29)
InChIKeyFRXJFITWTHXKAQ-UHFFFAOYSA-N
XLogP3.01
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 60569215
tert-butyl 4-[2-[[3-methyl-2-(phenylcarbamoylamino)butanoyl]amino]ethyl]piperazine-1-carboxylate
CID 56523059
(2R)-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 51943603
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylbutanamide
CID 120502990
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-hydroxybutan-2-yl)urea
CID 110892410
3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]-2-(phenylcarbamoylamino)butanamide
CID 55340431
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-hydroxy-2-phenylacetamide
CID 111536531
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 78852434
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-phenylmethoxypropanamide
CID 47028899
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-phenylurea
CID 110403233
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3-phenylpropanamide;dihydrochloride
CID 119850097

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (CID 86925821) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide is CC(C)C(NC(=O)Nc1ccccc1)C(=O)NCCN1CCc2ccccc2C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide?
The InChIKey is FRXJFITWTHXKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-17(2)21(26-23(29)25-20-10-4-3-5-11-20)22(28)24-13-15-27-14-12-18-8-6-7-9-19(18)16-27/h3-11,17,21H,12-16H2,1-2H3,(H,24,28)(H2,25,26,29).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide has a molecular weight of 394.52 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide is sourced from PubChem (CID 86925821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).