2-[4-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide

C27H32N4O2 — CID 155510829

IUPAC2-[4-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide
SMILESCOc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2N2CCC(CN)CC2)c1
InChIInChI=1S/C27H32N4O2/c1-19(22-4-3-5-24(16-22)33-2)30-27(32)25-7-6-23(21-8-12-29-13-9-21)17-26(25)31-14-10-20(18-28)11-15-31/h3-9,12-13,16-17,19-20H,10-11,14-15,18,28H2,1-2H3,(H,30,32)/t19-/m1/s1
InChIKeyQTSWVSMSXVPNMM-LJQANCHMSA-N
MW444.58 g/mol
LogP4.42
Rot. Bonds7

About 2-[4-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide

2-[4-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide (PubChem CID 155510829) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-[4-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide
PubChem CID155510829
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name2-[4-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide
SMILESCOc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2N2CCC(CN)CC2)c1
InChIInChI=1S/C27H32N4O2/c1-19(22-4-3-5-24(16-22)33-2)30-27(32)25-7-6-23(21-8-12-29-13-9-21)17-26(25)31-14-10-20(18-28)11-15-31/h3-9,12-13,16-17,19-20H,10-11,14-15,18,28H2,1-2H3,(H,30,32)/t19-/m1/s1
InChIKeyQTSWVSMSXVPNMM-LJQANCHMSA-N
XLogP4.42
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide?
The IUPAC name of 2-[4-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide (CID 155510829) is 2-[4-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide.
What is the SMILES notation for 2-[4-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide?
The canonical SMILES for 2-[4-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide is COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2N2CCC(CN)CC2)c1.
What is the InChIKey of 2-[4-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide?
The InChIKey is QTSWVSMSXVPNMM-LJQANCHMSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-19(22-4-3-5-24(16-22)33-2)30-27(32)25-7-6-23(21-8-12-29-13-9-21)17-26(25)31-14-10-20(18-28)11-15-31/h3-9,12-13,16-17,19-20H,10-11,14-15,18,28H2,1-2H3,(H,30,32)/t19-/m1/s1.
What are the key properties of 2-[4-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide?
2-[4-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide has a molecular weight of 444.58 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide is sourced from PubChem (CID 155510829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).