N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide

C22H26ClN5O3 — CID 55594212

IUPACN-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
SMILESCC(c1ccc(Cl)cc1)N(C(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C)C1CC1
InChIInChI=1S/C22H26ClN5O3/c1-14(15-6-8-16(23)9-7-15)28(17-10-11-17)18(29)5-4-12-27-13-24-20-19(27)21(30)26(3)22(31)25(20)2/h6-9,13-14,17H,4-5,10-12H2,1-3H3
InChIKeyMVGQCQUYRQNTNJ-UHFFFAOYSA-N
MW443.94 g/mol
LogP2.62
Rot. Bonds7

About N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide

N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide (PubChem CID 55594212) has the molecular formula C22H26ClN5O3 and a molecular weight of 443.94 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
PubChem CID55594212
Molecular FormulaC22H26ClN5O3
Molecular Weight443.94 g/mol
Exact Mass443.17
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
SMILESCC(c1ccc(Cl)cc1)N(C(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C)C1CC1
InChIInChI=1S/C22H26ClN5O3/c1-14(15-6-8-16(23)9-7-15)28(17-10-11-17)18(29)5-4-12-27-13-24-20-19(27)21(30)26(3)22(31)25(20)2/h6-9,13-14,17H,4-5,10-12H2,1-3H3
InChIKeyMVGQCQUYRQNTNJ-UHFFFAOYSA-N
XLogP2.62
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 55333118
N-[1-(4-chlorophenyl)-2-methylpropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 24600983
(4-chlorophenyl)methyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
CID 7829349
7-[2-[3-(4-chlorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 121146596
7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 706880
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(4-fluorophenyl)butanamide
CID 51198655
N-(4-chloro-2-fluorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723752
4-chloro-2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-N-propan-2-ylbenzamide
CID 55807120
7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione
CID 67820217
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
N-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723559

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide (CID 55594212) is N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide is CC(c1ccc(Cl)cc1)N(C(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C)C1CC1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The InChIKey is MVGQCQUYRQNTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3/c1-14(15-6-8-16(23)9-7-15)28(17-10-11-17)18(29)5-4-12-27-13-24-20-19(27)21(30)26(3)22(31)25(20)2/h6-9,13-14,17H,4-5,10-12H2,1-3H3.
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide has a molecular weight of 443.94 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide is sourced from PubChem (CID 55594212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).