N-[2-(4-chlorophenoxy)-1-phenylpropyl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide

C25H26ClN5O4 — CID 3076556

IUPACN-[2-(4-chlorophenoxy)-1-phenylpropyl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
SMILESCC(Oc1ccc(Cl)cc1)C(NC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1
InChIInChI=1S/C25H26ClN5O4/c1-16(35-19-11-9-18(26)10-12-19)21(17-7-5-4-6-8-17)28-20(32)13-14-31-15-27-23-22(31)24(33)30(3)25(34)29(23)2/h4-12,15-16,21H,13-14H2,1-3H3,(H,28,32)
InChIKeySOAHVQSPAOTLQT-UHFFFAOYSA-N
MW495.97 g/mol
LogP2.80
Rot. Bonds8

About N-[2-(4-chlorophenoxy)-1-phenylpropyl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide

N-[2-(4-chlorophenoxy)-1-phenylpropyl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide (PubChem CID 3076556) has the molecular formula C25H26ClN5O4 and a molecular weight of 495.97 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)-1-phenylpropyl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)-1-phenylpropyl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
PubChem CID3076556
Molecular FormulaC25H26ClN5O4
Molecular Weight495.97 g/mol
Exact Mass495.17
IUPAC NameN-[2-(4-chlorophenoxy)-1-phenylpropyl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
SMILESCC(Oc1ccc(Cl)cc1)C(NC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1
InChIInChI=1S/C25H26ClN5O4/c1-16(35-19-11-9-18(26)10-12-19)21(17-7-5-4-6-8-17)28-20(32)13-14-31-15-27-23-22(31)24(33)30(3)25(34)29(23)2/h4-12,15-16,21H,13-14H2,1-3H3,(H,28,32)
InChIKeySOAHVQSPAOTLQT-UHFFFAOYSA-N
XLogP2.80
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.97
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)-1-phenylpropyl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?
The IUPAC name of N-[2-(4-chlorophenoxy)-1-phenylpropyl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide (CID 3076556) is N-[2-(4-chlorophenoxy)-1-phenylpropyl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)-1-phenylpropyl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)-1-phenylpropyl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide is CC(Oc1ccc(Cl)cc1)C(NC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1.
What is the InChIKey of N-[2-(4-chlorophenoxy)-1-phenylpropyl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?
The InChIKey is SOAHVQSPAOTLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O4/c1-16(35-19-11-9-18(26)10-12-19)21(17-7-5-4-6-8-17)28-20(32)13-14-31-15-27-23-22(31)24(33)30(3)25(34)29(23)2/h4-12,15-16,21H,13-14H2,1-3H3,(H,28,32).
What are the key properties of N-[2-(4-chlorophenoxy)-1-phenylpropyl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?
N-[2-(4-chlorophenoxy)-1-phenylpropyl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide has a molecular weight of 495.97 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)-1-phenylpropyl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide is sourced from PubChem (CID 3076556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).