N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide

C27H29N3O3 — CID 11421571

IUPACN-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1cccc(-c2cccc(CN3CCCNCC3)c2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H29N3O3/c31-27(24-8-9-25-26(16-24)33-19-32-25)29-17-20-4-1-6-22(14-20)23-7-2-5-21(15-23)18-30-12-3-10-28-11-13-30/h1-2,4-9,14-16,28H,3,10-13,17-19H2,(H,29,31)
InChIKeyUKAFLVCFAOWFQE-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.81
Rot. Bonds6

About N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 11421571) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID11421571
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC NameN-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1cccc(-c2cccc(CN3CCCNCC3)c2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H29N3O3/c31-27(24-8-9-25-26(16-24)33-19-32-25)29-17-20-4-1-6-22(14-20)23-7-2-5-21(15-23)18-30-12-3-10-28-11-13-30/h1-2,4-9,14-16,28H,3,10-13,17-19H2,(H,29,31)
InChIKeyUKAFLVCFAOWFQE-UHFFFAOYSA-N
XLogP3.81
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide (CID 11421571) is N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide is O=C(NCc1cccc(-c2cccc(CN3CCCNCC3)c2)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is UKAFLVCFAOWFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c31-27(24-8-9-25-26(16-24)33-19-32-25)29-17-20-4-1-6-22(14-20)23-7-2-5-21(15-23)18-30-12-3-10-28-11-13-30/h1-2,4-9,14-16,28H,3,10-13,17-19H2,(H,29,31).
What are the key properties of N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 11421571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).