methyl 3-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]propanoate

C22H30N4O4 — CID 42311490

IUPACmethyl 3-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)C1CCN(C2CCN(c3nc4ccccc4o3)CC2)CC1
InChIInChI=1S/C22H30N4O4/c1-29-20(27)6-11-23-21(28)16-7-12-25(13-8-16)17-9-14-26(15-10-17)22-24-18-4-2-3-5-19(18)30-22/h2-5,16-17H,6-15H2,1H3,(H,23,28)
InChIKeyRIYTVAKIAFZTKH-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.19
Rot. Bonds6

About methyl 3-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]propanoate

methyl 3-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]propanoate (PubChem CID 42311490) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is methyl 3-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]propanoate
PubChem CID42311490
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Namemethyl 3-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)C1CCN(C2CCN(c3nc4ccccc4o3)CC2)CC1
InChIInChI=1S/C22H30N4O4/c1-29-20(27)6-11-23-21(28)16-7-12-25(13-8-16)17-9-14-26(15-10-17)22-24-18-4-2-3-5-19(18)30-22/h2-5,16-17H,6-15H2,1H3,(H,23,28)
InChIKeyRIYTVAKIAFZTKH-UHFFFAOYSA-N
XLogP2.19
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]propanoate with MolForge

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Related Compounds

methyl 2-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]acetate
CID 26324181
1-(1,3-benzoxazol-2-yl)-N-butylpiperidine-4-carboxamide
CID 15993683
(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(methylamino)ethyl]piperidine-3-carboxamide
CID 95555683
1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(cyclopropylmethyl)piperidine-3-carboxamide
CID 45181110
1-(1,3-benzoxazol-2-yl)-N-[2-(cycloheptylamino)ethyl]piperidine-4-carboxamide
CID 119620972
1-(1,3-benzoxazol-2-yl)-N-[[2-(methoxymethyl)phenyl]methyl]piperidine-4-carboxamide
CID 32605823
1-(1,3-benzoxazol-2-yl)-N-[2-(N-methylanilino)ethyl]piperidine-4-carboxamide
CID 24607473
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752
1-(1,3-benzoxazol-2-yl)-N-[2-(ethylamino)-2-oxoethyl]piperidine-4-carboxamide
CID 18145860
1-(1,3-benzoxazol-2-yl)-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 17423416
1-(1,3-benzoxazol-2-yl)-N-[3-(1-phenylethoxy)propyl]piperidine-4-carboxamide
CID 24654958
1-(1,3-benzoxazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)piperidine-4-carboxamide
CID 4082568

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]propanoate (CID 42311490) is methyl 3-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]propanoate is COC(=O)CCNC(=O)C1CCN(C2CCN(c3nc4ccccc4o3)CC2)CC1.
What is the InChIKey of methyl 3-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]propanoate?
The InChIKey is RIYTVAKIAFZTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-29-20(27)6-11-23-21(28)16-7-12-25(13-8-16)17-9-14-26(15-10-17)22-24-18-4-2-3-5-19(18)30-22/h2-5,16-17H,6-15H2,1H3,(H,23,28).
What are the key properties of methyl 3-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]propanoate?
methyl 3-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]propanoate has a molecular weight of 414.51 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-4-carbonyl]amino]propanoate is sourced from PubChem (CID 42311490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).