4-amino-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2-methylbenzamide

C31H41N5O2 — CID 89201570

IUPAC4-amino-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2-methylbenzamide
SMILESCOc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3ccc(N)cc3C)CC2)cc1
InChIInChI=1S/C31H41N5O2/c1-22-11-15-33-20-25(22)21-36(27-6-8-29(38-4)9-7-27)28-13-17-35(18-14-28)24(3)12-16-34-31(37)30-10-5-26(32)19-23(30)2/h5-11,15,19-20,24,28H,12-14,16-18,21,32H2,1-4H3,(H,34,37)/t24-/m1/s1
InChIKeyMCIQINOQNGGOOU-XMMPIXPASA-N
MW515.70 g/mol
LogP4.97
Rot. Bonds10

About 4-amino-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2-methylbenzamide

4-amino-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2-methylbenzamide (PubChem CID 89201570) has the molecular formula C31H41N5O2 and a molecular weight of 515.70 g/mol. Its IUPAC name is 4-amino-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2-methylbenzamide.

Molecular Properties

Compound Name4-amino-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2-methylbenzamide
PubChem CID89201570
Molecular FormulaC31H41N5O2
Molecular Weight515.70 g/mol
Exact Mass515.33
IUPAC Name4-amino-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2-methylbenzamide
SMILESCOc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3ccc(N)cc3C)CC2)cc1
InChIInChI=1S/C31H41N5O2/c1-22-11-15-33-20-25(22)21-36(27-6-8-29(38-4)9-7-27)28-13-17-35(18-14-28)24(3)12-16-34-31(37)30-10-5-26(32)19-23(30)2/h5-11,15,19-20,24,28H,12-14,16-18,21,32H2,1-4H3,(H,34,37)/t24-/m1/s1
InChIKeyMCIQINOQNGGOOU-XMMPIXPASA-N
XLogP4.97
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.70
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2-methylbenzamide?
The IUPAC name of 4-amino-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2-methylbenzamide (CID 89201570) is 4-amino-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2-methylbenzamide.
What is the SMILES notation for 4-amino-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2-methylbenzamide?
The canonical SMILES for 4-amino-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2-methylbenzamide is COc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3ccc(N)cc3C)CC2)cc1.
What is the InChIKey of 4-amino-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2-methylbenzamide?
The InChIKey is MCIQINOQNGGOOU-XMMPIXPASA-N. The full InChI is InChI=1S/C31H41N5O2/c1-22-11-15-33-20-25(22)21-36(27-6-8-29(38-4)9-7-27)28-13-17-35(18-14-28)24(3)12-16-34-31(37)30-10-5-26(32)19-23(30)2/h5-11,15,19-20,24,28H,12-14,16-18,21,32H2,1-4H3,(H,34,37)/t24-/m1/s1.
What are the key properties of 4-amino-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2-methylbenzamide?
4-amino-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2-methylbenzamide has a molecular weight of 515.70 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2-methylbenzamide is sourced from PubChem (CID 89201570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).