1-[3-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-3-methylbenzimidazol-2-one

C23H25N3O3 — CID 167899736

IUPAC1-[3-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-3-methylbenzimidazol-2-one
SMILESCOc1ccc(C2=CCN(C(=O)CCn3c(=O)n(C)c4ccccc43)CC2)cc1
InChIInChI=1S/C23H25N3O3/c1-24-20-5-3-4-6-21(20)26(23(24)28)16-13-22(27)25-14-11-18(12-15-25)17-7-9-19(29-2)10-8-17/h3-11H,12-16H2,1-2H3
InChIKeyKFTIHGKAEIVOKO-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.05
Rot. Bonds5

About 1-[3-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-3-methylbenzimidazol-2-one

1-[3-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-3-methylbenzimidazol-2-one (PubChem CID 167899736) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-[3-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[3-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-3-methylbenzimidazol-2-one
PubChem CID167899736
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name1-[3-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-3-methylbenzimidazol-2-one
SMILESCOc1ccc(C2=CCN(C(=O)CCn3c(=O)n(C)c4ccccc43)CC2)cc1
InChIInChI=1S/C23H25N3O3/c1-24-20-5-3-4-6-21(20)26(23(24)28)16-13-22(27)25-14-11-18(12-15-25)17-7-9-19(29-2)10-8-17/h3-11H,12-16H2,1-2H3
InChIKeyKFTIHGKAEIVOKO-UHFFFAOYSA-N
XLogP3.05
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-3-methylbenzimidazol-2-one?
The IUPAC name of 1-[3-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-3-methylbenzimidazol-2-one (CID 167899736) is 1-[3-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-[3-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-[3-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-3-methylbenzimidazol-2-one is COc1ccc(C2=CCN(C(=O)CCn3c(=O)n(C)c4ccccc43)CC2)cc1.
What is the InChIKey of 1-[3-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-3-methylbenzimidazol-2-one?
The InChIKey is KFTIHGKAEIVOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-24-20-5-3-4-6-21(20)26(23(24)28)16-13-22(27)25-14-11-18(12-15-25)17-7-9-19(29-2)10-8-17/h3-11H,12-16H2,1-2H3.
What are the key properties of 1-[3-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-3-methylbenzimidazol-2-one?
1-[3-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-3-methylbenzimidazol-2-one has a molecular weight of 391.47 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-3-methylbenzimidazol-2-one is sourced from PubChem (CID 167899736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).