1-(4-aminobutan-2-yl)-N-[(4-methyl-3-pyridinyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidin-4-amine

C27H35N5O — CID 68971360

IUPAC1-(4-aminobutan-2-yl)-N-[(4-methyl-3-pyridinyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidin-4-amine
SMILESCc1ccncc1CN(c1ccc(Oc2cccnc2)cc1)C1CCN(C(C)CCN)CC1
InChIInChI=1S/C27H35N5O/c1-21-10-15-30-18-23(21)20-32(25-11-16-31(17-12-25)22(2)9-13-28)24-5-7-26(8-6-24)33-27-4-3-14-29-19-27/h3-8,10,14-15,18-19,22,25H,9,11-13,16-17,20,28H2,1-2H3
InChIKeyNWQMUJUAVMZLDB-UHFFFAOYSA-N
MW445.61 g/mol
LogP4.79
Rot. Bonds9

About 1-(4-aminobutan-2-yl)-N-[(4-methyl-3-pyridinyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidin-4-amine

1-(4-aminobutan-2-yl)-N-[(4-methyl-3-pyridinyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidin-4-amine (PubChem CID 68971360) has the molecular formula C27H35N5O and a molecular weight of 445.61 g/mol. Its IUPAC name is 1-(4-aminobutan-2-yl)-N-[(4-methyl-3-pyridinyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidin-4-amine.

Molecular Properties

Compound Name1-(4-aminobutan-2-yl)-N-[(4-methyl-3-pyridinyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidin-4-amine
PubChem CID68971360
Molecular FormulaC27H35N5O
Molecular Weight445.61 g/mol
Exact Mass445.28
IUPAC Name1-(4-aminobutan-2-yl)-N-[(4-methyl-3-pyridinyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidin-4-amine
SMILESCc1ccncc1CN(c1ccc(Oc2cccnc2)cc1)C1CCN(C(C)CCN)CC1
InChIInChI=1S/C27H35N5O/c1-21-10-15-30-18-23(21)20-32(25-11-16-31(17-12-25)22(2)9-13-28)24-5-7-26(8-6-24)33-27-4-3-14-29-19-27/h3-8,10,14-15,18-19,22,25H,9,11-13,16-17,20,28H2,1-2H3
InChIKeyNWQMUJUAVMZLDB-UHFFFAOYSA-N
XLogP4.79
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobutan-2-yl)-N-[(4-methyl-3-pyridinyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidin-4-amine?
The IUPAC name of 1-(4-aminobutan-2-yl)-N-[(4-methyl-3-pyridinyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidin-4-amine (CID 68971360) is 1-(4-aminobutan-2-yl)-N-[(4-methyl-3-pyridinyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidin-4-amine.
What is the SMILES notation for 1-(4-aminobutan-2-yl)-N-[(4-methyl-3-pyridinyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidin-4-amine?
The canonical SMILES for 1-(4-aminobutan-2-yl)-N-[(4-methyl-3-pyridinyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidin-4-amine is Cc1ccncc1CN(c1ccc(Oc2cccnc2)cc1)C1CCN(C(C)CCN)CC1.
What is the InChIKey of 1-(4-aminobutan-2-yl)-N-[(4-methyl-3-pyridinyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidin-4-amine?
The InChIKey is NWQMUJUAVMZLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O/c1-21-10-15-30-18-23(21)20-32(25-11-16-31(17-12-25)22(2)9-13-28)24-5-7-26(8-6-24)33-27-4-3-14-29-19-27/h3-8,10,14-15,18-19,22,25H,9,11-13,16-17,20,28H2,1-2H3.
What are the key properties of 1-(4-aminobutan-2-yl)-N-[(4-methyl-3-pyridinyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidin-4-amine?
1-(4-aminobutan-2-yl)-N-[(4-methyl-3-pyridinyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidin-4-amine has a molecular weight of 445.61 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutan-2-yl)-N-[(4-methyl-3-pyridinyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidin-4-amine is sourced from PubChem (CID 68971360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).