5-(butylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide

C24H30N4O2 — CID 3608965

IUPAC5-(butylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
SMILESCCCCNC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NC2CC2)c1
InChIInChI=1S/C24H30N4O2/c1-2-3-13-25-24(30)27-20-10-11-22(21(15-20)23(29)26-19-8-9-19)28-14-12-17-6-4-5-7-18(17)16-28/h4-7,10-11,15,19H,2-3,8-9,12-14,16H2,1H3,(H,26,29)(H2,25,27,30)
InChIKeyXWYPLEWOQJYTPD-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.06
Rot. Bonds7

About 5-(butylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide

5-(butylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide (PubChem CID 3608965) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 5-(butylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide.

Molecular Properties

Compound Name5-(butylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
PubChem CID3608965
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name5-(butylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
SMILESCCCCNC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NC2CC2)c1
InChIInChI=1S/C24H30N4O2/c1-2-3-13-25-24(30)27-20-10-11-22(21(15-20)23(29)26-19-8-9-19)28-14-12-17-6-4-5-7-18(17)16-28/h4-7,10-11,15,19H,2-3,8-9,12-14,16H2,1H3,(H,26,29)(H2,25,27,30)
InChIKeyXWYPLEWOQJYTPD-UHFFFAOYSA-N
XLogP4.06
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(propanoylamino)benzamide
CID 1066606
5-(cyclohexylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
CID 1067428
5-(butylcarbamoylamino)-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 42757363
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(ethylcarbamoylamino)-N-(3-methoxypropyl)benzamide
CID 4209117
N-cyclopropyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
CID 42661945
N-cyclohexyl-5-(cyclopropanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
CID 42752860
N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide
CID 42753033
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-ethoxyphenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide
CID 3500205
N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,2-diphenylacetyl)amino]benzamide
CID 42659859
N-[3-(cyclohexylcarbamoyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]furan-2-carboxamide
CID 42752862
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(hexanoylamino)-N-(2-methylpropyl)benzamide
CID 3951145
5-[(2-chlorobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-ethoxypropyl)benzamide
CID 4042733

Frequently Asked Questions

What is the IUPAC name of 5-(butylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide?
The IUPAC name of 5-(butylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide (CID 3608965) is 5-(butylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide.
What is the SMILES notation for 5-(butylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide?
The canonical SMILES for 5-(butylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide is CCCCNC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NC2CC2)c1.
What is the InChIKey of 5-(butylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide?
The InChIKey is XWYPLEWOQJYTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-2-3-13-25-24(30)27-20-10-11-22(21(15-20)23(29)26-19-8-9-19)28-14-12-17-6-4-5-7-18(17)16-28/h4-7,10-11,15,19H,2-3,8-9,12-14,16H2,1H3,(H,26,29)(H2,25,27,30).
What are the key properties of 5-(butylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide?
5-(butylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide has a molecular weight of 406.53 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide is sourced from PubChem (CID 3608965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).