5-[3-[(2S)-2-(2-aminoethyl)morpholin-4-yl]propyl]-3-methyl-1H-benzimidazol-2-one

C17H26N4O2 — CID 155680701

IUPAC5-[3-[(2S)-2-(2-aminoethyl)morpholin-4-yl]propyl]-3-methyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2ccc(CCCN3CCO[C@@H](CCN)C3)cc21
InChIInChI=1S/C17H26N4O2/c1-20-16-11-13(4-5-15(16)19-17(20)22)3-2-8-21-9-10-23-14(12-21)6-7-18/h4-5,11,14H,2-3,6-10,12,18H2,1H3,(H,19,22)/t14-/m0/s1
InChIKeyKMEMDHHWSDLIFH-AWEZNQCLSA-N
MW318.42 g/mol
LogP0.85
Rot. Bonds6

About 5-[3-[(2S)-2-(2-aminoethyl)morpholin-4-yl]propyl]-3-methyl-1H-benzimidazol-2-one

5-[3-[(2S)-2-(2-aminoethyl)morpholin-4-yl]propyl]-3-methyl-1H-benzimidazol-2-one (PubChem CID 155680701) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 5-[3-[(2S)-2-(2-aminoethyl)morpholin-4-yl]propyl]-3-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-[3-[(2S)-2-(2-aminoethyl)morpholin-4-yl]propyl]-3-methyl-1H-benzimidazol-2-one
PubChem CID155680701
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name5-[3-[(2S)-2-(2-aminoethyl)morpholin-4-yl]propyl]-3-methyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2ccc(CCCN3CCO[C@@H](CCN)C3)cc21
InChIInChI=1S/C17H26N4O2/c1-20-16-11-13(4-5-15(16)19-17(20)22)3-2-8-21-9-10-23-14(12-21)6-7-18/h4-5,11,14H,2-3,6-10,12,18H2,1H3,(H,19,22)/t14-/m0/s1
InChIKeyKMEMDHHWSDLIFH-AWEZNQCLSA-N
XLogP0.85
TPSA76.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2S)-2-(2-aminoethyl)morpholin-4-yl]propyl]-3-methyl-1H-benzimidazol-2-one?
The IUPAC name of 5-[3-[(2S)-2-(2-aminoethyl)morpholin-4-yl]propyl]-3-methyl-1H-benzimidazol-2-one (CID 155680701) is 5-[3-[(2S)-2-(2-aminoethyl)morpholin-4-yl]propyl]-3-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 5-[3-[(2S)-2-(2-aminoethyl)morpholin-4-yl]propyl]-3-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 5-[3-[(2S)-2-(2-aminoethyl)morpholin-4-yl]propyl]-3-methyl-1H-benzimidazol-2-one is Cn1c(=O)[nH]c2ccc(CCCN3CCO[C@@H](CCN)C3)cc21.
What is the InChIKey of 5-[3-[(2S)-2-(2-aminoethyl)morpholin-4-yl]propyl]-3-methyl-1H-benzimidazol-2-one?
The InChIKey is KMEMDHHWSDLIFH-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-20-16-11-13(4-5-15(16)19-17(20)22)3-2-8-21-9-10-23-14(12-21)6-7-18/h4-5,11,14H,2-3,6-10,12,18H2,1H3,(H,19,22)/t14-/m0/s1.
What are the key properties of 5-[3-[(2S)-2-(2-aminoethyl)morpholin-4-yl]propyl]-3-methyl-1H-benzimidazol-2-one?
5-[3-[(2S)-2-(2-aminoethyl)morpholin-4-yl]propyl]-3-methyl-1H-benzimidazol-2-one has a molecular weight of 318.42 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2S)-2-(2-aminoethyl)morpholin-4-yl]propyl]-3-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 155680701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).