4-[(R)-[3-(cyclobutanecarbonylamino)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-N-ethyl-N-methylbenzamide

C32H39N5O2 — CID 57397289

IUPAC4-[(R)-[3-(cyclobutanecarbonylamino)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-N-ethyl-N-methylbenzamide
SMILESCCN(C)C(=O)c1ccc([C@H](c2cccc(NC(=O)C3CCC3)c2)N2CCN(Cc3cccnc3)CC2)cc1
InChIInChI=1S/C32H39N5O2/c1-3-35(2)32(39)27-14-12-25(13-15-27)30(28-10-5-11-29(21-28)34-31(38)26-8-4-9-26)37-19-17-36(18-20-37)23-24-7-6-16-33-22-24/h5-7,10-16,21-22,26,30H,3-4,8-9,17-20,23H2,1-2H3,(H,34,38)/t30-/m1/s1
InChIKeyCCJQAHGQHFUIAD-SSEXGKCCSA-N
MW525.70 g/mol
LogP4.82
Rot. Bonds9

About 4-[(R)-[3-(cyclobutanecarbonylamino)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-N-ethyl-N-methylbenzamide

4-[(R)-[3-(cyclobutanecarbonylamino)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-N-ethyl-N-methylbenzamide (PubChem CID 57397289) has the molecular formula C32H39N5O2 and a molecular weight of 525.70 g/mol. Its IUPAC name is 4-[(R)-[3-(cyclobutanecarbonylamino)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-N-ethyl-N-methylbenzamide.

Molecular Properties

Compound Name4-[(R)-[3-(cyclobutanecarbonylamino)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-N-ethyl-N-methylbenzamide
PubChem CID57397289
Molecular FormulaC32H39N5O2
Molecular Weight525.70 g/mol
Exact Mass525.31
IUPAC Name4-[(R)-[3-(cyclobutanecarbonylamino)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-N-ethyl-N-methylbenzamide
SMILESCCN(C)C(=O)c1ccc([C@H](c2cccc(NC(=O)C3CCC3)c2)N2CCN(Cc3cccnc3)CC2)cc1
InChIInChI=1S/C32H39N5O2/c1-3-35(2)32(39)27-14-12-25(13-15-27)30(28-10-5-11-29(21-28)34-31(38)26-8-4-9-26)37-19-17-36(18-20-37)23-24-7-6-16-33-22-24/h5-7,10-16,21-22,26,30H,3-4,8-9,17-20,23H2,1-2H3,(H,34,38)/t30-/m1/s1
InChIKeyCCJQAHGQHFUIAD-SSEXGKCCSA-N
XLogP4.82
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.70
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(R)-[3-(cyclobutanecarbonylamino)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-N-ethyl-N-methylbenzamide?
The IUPAC name of 4-[(R)-[3-(cyclobutanecarbonylamino)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-N-ethyl-N-methylbenzamide (CID 57397289) is 4-[(R)-[3-(cyclobutanecarbonylamino)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-N-ethyl-N-methylbenzamide.
What is the SMILES notation for 4-[(R)-[3-(cyclobutanecarbonylamino)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-N-ethyl-N-methylbenzamide?
The canonical SMILES for 4-[(R)-[3-(cyclobutanecarbonylamino)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-N-ethyl-N-methylbenzamide is CCN(C)C(=O)c1ccc([C@H](c2cccc(NC(=O)C3CCC3)c2)N2CCN(Cc3cccnc3)CC2)cc1.
What is the InChIKey of 4-[(R)-[3-(cyclobutanecarbonylamino)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-N-ethyl-N-methylbenzamide?
The InChIKey is CCJQAHGQHFUIAD-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H39N5O2/c1-3-35(2)32(39)27-14-12-25(13-15-27)30(28-10-5-11-29(21-28)34-31(38)26-8-4-9-26)37-19-17-36(18-20-37)23-24-7-6-16-33-22-24/h5-7,10-16,21-22,26,30H,3-4,8-9,17-20,23H2,1-2H3,(H,34,38)/t30-/m1/s1.
What are the key properties of 4-[(R)-[3-(cyclobutanecarbonylamino)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-N-ethyl-N-methylbenzamide?
4-[(R)-[3-(cyclobutanecarbonylamino)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-N-ethyl-N-methylbenzamide has a molecular weight of 525.70 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-[3-(cyclobutanecarbonylamino)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-N-ethyl-N-methylbenzamide is sourced from PubChem (CID 57397289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).