N-cyclohexyl-4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-3-methylbenzamide

C25H28N4O4 — CID 55879295

IUPACN-cyclohexyl-4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-3-methylbenzamide
SMILESCc1cc(C(=O)NC2CCCCC2)ccc1NC(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C25H28N4O4/c1-16-15-17(23(31)26-18-7-3-2-4-8-18)11-12-21(16)27-22(30)13-14-29-25(33)20-10-6-5-9-19(20)24(32)28-29/h5-6,9-12,15,18H,2-4,7-8,13-14H2,1H3,(H,26,31)(H,27,30)(H,28,32)
InChIKeyFVEGNAJZKUPEMV-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.09
Rot. Bonds6

About N-cyclohexyl-4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-3-methylbenzamide

N-cyclohexyl-4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-3-methylbenzamide (PubChem CID 55879295) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is N-cyclohexyl-4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-3-methylbenzamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-3-methylbenzamide
PubChem CID55879295
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC NameN-cyclohexyl-4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-3-methylbenzamide
SMILESCc1cc(C(=O)NC2CCCCC2)ccc1NC(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C25H28N4O4/c1-16-15-17(23(31)26-18-7-3-2-4-8-18)11-12-21(16)27-22(30)13-14-29-25(33)20-10-6-5-9-19(20)24(32)28-29/h5-6,9-12,15,18H,2-4,7-8,13-14H2,1H3,(H,26,31)(H,27,30)(H,28,32)
InChIKeyFVEGNAJZKUPEMV-UHFFFAOYSA-N
XLogP3.09
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-aminobutanoylamino)-N-cyclohexyl-3-methylbenzamide
CID 119283103
N-cyclohexyl-3-methyl-4-[4-(methylamino)butanoylamino]benzamide;hydrochloride
CID 119711987
4-[(2-aminoacetyl)amino]-N-cyclohexyl-3-methylbenzamide;hydrochloride
CID 119283092
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-fluoro-4-methylphenyl)propanamide
CID 40723465
4-(4-aminobutanoylamino)-N-cyclopentyl-3-methylbenzamide;hydrochloride
CID 119305977
3-benzamido-N-[4-(cyclohexylcarbamoyl)-2-methylphenyl]-4-methylbenzamide
CID 55878666
N-cyclohexyl-4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylbenzamide
CID 51121339
N-cyclopentyl-4-(cyclopropylcarbamoylamino)-3-methylbenzamide
CID 48645772
N-[4-(cyclopentylcarbamoyl)-2-methylphenyl]azepane-1-carboxamide
CID 48645800
N-[4-(cyclohexylcarbamoyl)-2-methylphenyl]-1-benzothiophene-3-carboxamide
CID 112846041
N-cyclohexyl-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-methylbenzamide
CID 55878660
methyl N-[2-[4-(cyclohexylcarbamoyl)-2-methylanilino]-2-oxoethyl]-N-methylcarbamate
CID 51121340

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-3-methylbenzamide?
The IUPAC name of N-cyclohexyl-4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-3-methylbenzamide (CID 55879295) is N-cyclohexyl-4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-3-methylbenzamide.
What is the SMILES notation for N-cyclohexyl-4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-3-methylbenzamide?
The canonical SMILES for N-cyclohexyl-4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-3-methylbenzamide is Cc1cc(C(=O)NC2CCCCC2)ccc1NC(=O)CCn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of N-cyclohexyl-4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-3-methylbenzamide?
The InChIKey is FVEGNAJZKUPEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-16-15-17(23(31)26-18-7-3-2-4-8-18)11-12-21(16)27-22(30)13-14-29-25(33)20-10-6-5-9-19(20)24(32)28-29/h5-6,9-12,15,18H,2-4,7-8,13-14H2,1H3,(H,26,31)(H,27,30)(H,28,32).
What are the key properties of N-cyclohexyl-4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-3-methylbenzamide?
N-cyclohexyl-4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-3-methylbenzamide has a molecular weight of 448.52 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-3-methylbenzamide is sourced from PubChem (CID 55879295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).