(2S)-2-[[1-[[(2R)-oxolan-2-yl]methyl]-6-phenoxybenzimidazol-2-yl]methylamino]propanamide

C22H26N4O3 — CID 58532163

IUPAC(2S)-2-[[1-[[(2R)-oxolan-2-yl]methyl]-6-phenoxybenzimidazol-2-yl]methylamino]propanamide
SMILESC[C@H](NCc1nc2ccc(Oc3ccccc3)cc2n1C[C@H]1CCCO1)C(N)=O
InChIInChI=1S/C22H26N4O3/c1-15(22(23)27)24-13-21-25-19-10-9-17(29-16-6-3-2-4-7-16)12-20(19)26(21)14-18-8-5-11-28-18/h2-4,6-7,9-10,12,15,18,24H,5,8,11,13-14H2,1H3,(H2,23,27)/t15-,18+/m0/s1
InChIKeyKTXOGVXGWSJRHZ-MAUKXSAKSA-N
MW394.48 g/mol
LogP2.97
Rot. Bonds8

About (2S)-2-[[1-[[(2R)-oxolan-2-yl]methyl]-6-phenoxybenzimidazol-2-yl]methylamino]propanamide

(2S)-2-[[1-[[(2R)-oxolan-2-yl]methyl]-6-phenoxybenzimidazol-2-yl]methylamino]propanamide (PubChem CID 58532163) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is (2S)-2-[[1-[[(2R)-oxolan-2-yl]methyl]-6-phenoxybenzimidazol-2-yl]methylamino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[1-[[(2R)-oxolan-2-yl]methyl]-6-phenoxybenzimidazol-2-yl]methylamino]propanamide
PubChem CID58532163
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name(2S)-2-[[1-[[(2R)-oxolan-2-yl]methyl]-6-phenoxybenzimidazol-2-yl]methylamino]propanamide
SMILESC[C@H](NCc1nc2ccc(Oc3ccccc3)cc2n1C[C@H]1CCCO1)C(N)=O
InChIInChI=1S/C22H26N4O3/c1-15(22(23)27)24-13-21-25-19-10-9-17(29-16-6-3-2-4-7-16)12-20(19)26(21)14-18-8-5-11-28-18/h2-4,6-7,9-10,12,15,18,24H,5,8,11,13-14H2,1H3,(H2,23,27)/t15-,18+/m0/s1
InChIKeyKTXOGVXGWSJRHZ-MAUKXSAKSA-N
XLogP2.97
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[[(2R)-oxolan-2-yl]methyl]-6-phenoxybenzimidazol-2-yl]methylamino]propanamide?
The IUPAC name of (2S)-2-[[1-[[(2R)-oxolan-2-yl]methyl]-6-phenoxybenzimidazol-2-yl]methylamino]propanamide (CID 58532163) is (2S)-2-[[1-[[(2R)-oxolan-2-yl]methyl]-6-phenoxybenzimidazol-2-yl]methylamino]propanamide.
What is the SMILES notation for (2S)-2-[[1-[[(2R)-oxolan-2-yl]methyl]-6-phenoxybenzimidazol-2-yl]methylamino]propanamide?
The canonical SMILES for (2S)-2-[[1-[[(2R)-oxolan-2-yl]methyl]-6-phenoxybenzimidazol-2-yl]methylamino]propanamide is C[C@H](NCc1nc2ccc(Oc3ccccc3)cc2n1C[C@H]1CCCO1)C(N)=O.
What is the InChIKey of (2S)-2-[[1-[[(2R)-oxolan-2-yl]methyl]-6-phenoxybenzimidazol-2-yl]methylamino]propanamide?
The InChIKey is KTXOGVXGWSJRHZ-MAUKXSAKSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-15(22(23)27)24-13-21-25-19-10-9-17(29-16-6-3-2-4-7-16)12-20(19)26(21)14-18-8-5-11-28-18/h2-4,6-7,9-10,12,15,18,24H,5,8,11,13-14H2,1H3,(H2,23,27)/t15-,18+/m0/s1.
What are the key properties of (2S)-2-[[1-[[(2R)-oxolan-2-yl]methyl]-6-phenoxybenzimidazol-2-yl]methylamino]propanamide?
(2S)-2-[[1-[[(2R)-oxolan-2-yl]methyl]-6-phenoxybenzimidazol-2-yl]methylamino]propanamide has a molecular weight of 394.48 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[[(2R)-oxolan-2-yl]methyl]-6-phenoxybenzimidazol-2-yl]methylamino]propanamide is sourced from PubChem (CID 58532163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).