1,3-bis(azepan-2-yl)-4-methylnaphthalene-2-carboxamide

C24H33N3O — CID 68734752

IUPAC1,3-bis(azepan-2-yl)-4-methylnaphthalene-2-carboxamide
SMILESCc1c(C2CCCCCN2)c(C(N)=O)c(C2CCCCCN2)c2ccccc12
InChIInChI=1S/C24H33N3O/c1-16-17-10-6-7-11-18(17)22(20-13-5-3-9-15-27-20)23(24(25)28)21(16)19-12-4-2-8-14-26-19/h6-7,10-11,19-20,26-27H,2-5,8-9,12-15H2,1H3,(H2,25,28)
InChIKeyZPXZMTNVMNXKFZ-UHFFFAOYSA-N
MW379.55 g/mol
LogP4.66
Rot. Bonds3

About 1,3-bis(azepan-2-yl)-4-methylnaphthalene-2-carboxamide

1,3-bis(azepan-2-yl)-4-methylnaphthalene-2-carboxamide (PubChem CID 68734752) has the molecular formula C24H33N3O and a molecular weight of 379.55 g/mol. Its IUPAC name is 1,3-bis(azepan-2-yl)-4-methylnaphthalene-2-carboxamide.

Molecular Properties

Compound Name1,3-bis(azepan-2-yl)-4-methylnaphthalene-2-carboxamide
PubChem CID68734752
Molecular FormulaC24H33N3O
Molecular Weight379.55 g/mol
Exact Mass379.26
IUPAC Name1,3-bis(azepan-2-yl)-4-methylnaphthalene-2-carboxamide
SMILESCc1c(C2CCCCCN2)c(C(N)=O)c(C2CCCCCN2)c2ccccc12
InChIInChI=1S/C24H33N3O/c1-16-17-10-6-7-11-18(17)22(20-13-5-3-9-15-27-20)23(24(25)28)21(16)19-12-4-2-8-14-26-19/h6-7,10-11,19-20,26-27H,2-5,8-9,12-15H2,1H3,(H2,25,28)
InChIKeyZPXZMTNVMNXKFZ-UHFFFAOYSA-N
XLogP4.66
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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(2S)-2-naphthalen-1-ylazepane
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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(azepan-2-yl)-4-methylnaphthalene-2-carboxamide?
The IUPAC name of 1,3-bis(azepan-2-yl)-4-methylnaphthalene-2-carboxamide (CID 68734752) is 1,3-bis(azepan-2-yl)-4-methylnaphthalene-2-carboxamide.
What is the SMILES notation for 1,3-bis(azepan-2-yl)-4-methylnaphthalene-2-carboxamide?
The canonical SMILES for 1,3-bis(azepan-2-yl)-4-methylnaphthalene-2-carboxamide is Cc1c(C2CCCCCN2)c(C(N)=O)c(C2CCCCCN2)c2ccccc12.
What is the InChIKey of 1,3-bis(azepan-2-yl)-4-methylnaphthalene-2-carboxamide?
The InChIKey is ZPXZMTNVMNXKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O/c1-16-17-10-6-7-11-18(17)22(20-13-5-3-9-15-27-20)23(24(25)28)21(16)19-12-4-2-8-14-26-19/h6-7,10-11,19-20,26-27H,2-5,8-9,12-15H2,1H3,(H2,25,28).
What are the key properties of 1,3-bis(azepan-2-yl)-4-methylnaphthalene-2-carboxamide?
1,3-bis(azepan-2-yl)-4-methylnaphthalene-2-carboxamide has a molecular weight of 379.55 g/mol, XLogP of 4.66, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(azepan-2-yl)-4-methylnaphthalene-2-carboxamide is sourced from PubChem (CID 68734752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).