4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide

C32H39N5O2 — CID 57395445

IUPAC4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc([C@H](c2cccc(NC(=O)C3CC3)c2)N2CCN(Cc3ccccn3)CC2)cc1
InChIInChI=1S/C32H39N5O2/c1-3-36(4-2)32(39)26-15-11-24(12-16-26)30(27-8-7-10-28(22-27)34-31(38)25-13-14-25)37-20-18-35(19-21-37)23-29-9-5-6-17-33-29/h5-12,15-17,22,25,30H,3-4,13-14,18-21,23H2,1-2H3,(H,34,38)/t30-/m1/s1
InChIKeyPWQQSPQAPCATHL-SSEXGKCCSA-N
MW525.70 g/mol
LogP4.82
Rot. Bonds10

About 4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide

4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide (PubChem CID 57395445) has the molecular formula C32H39N5O2 and a molecular weight of 525.70 g/mol. Its IUPAC name is 4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide
PubChem CID57395445
Molecular FormulaC32H39N5O2
Molecular Weight525.70 g/mol
Exact Mass525.31
IUPAC Name4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc([C@H](c2cccc(NC(=O)C3CC3)c2)N2CCN(Cc3ccccn3)CC2)cc1
InChIInChI=1S/C32H39N5O2/c1-3-36(4-2)32(39)26-15-11-24(12-16-26)30(27-8-7-10-28(22-27)34-31(38)25-13-14-25)37-20-18-35(19-21-37)23-29-9-5-6-17-33-29/h5-12,15-17,22,25,30H,3-4,13-14,18-21,23H2,1-2H3,(H,34,38)/t30-/m1/s1
InChIKeyPWQQSPQAPCATHL-SSEXGKCCSA-N
XLogP4.82
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
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-(cyclopropanecarbonylamino)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide (CID 57395445) is 4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc([C@H](c2cccc(NC(=O)C3CC3)c2)N2CCN(Cc3ccccn3)CC2)cc1.
What is the InChIKey of 4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide?
The InChIKey is PWQQSPQAPCATHL-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H39N5O2/c1-3-36(4-2)32(39)26-15-11-24(12-16-26)30(27-8-7-10-28(22-27)34-31(38)25-13-14-25)37-20-18-35(19-21-37)23-29-9-5-6-17-33-29/h5-12,15-17,22,25,30H,3-4,13-14,18-21,23H2,1-2H3,(H,34,38)/t30-/m1/s1.
What are the key properties of 4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide?
4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide has a molecular weight of 525.70 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 57395445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).