4-[5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazol-2-yl]aniline

C19H22N4O — CID 83949534

IUPAC4-[5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazol-2-yl]aniline
SMILESNc1ccc(-c2nc3cc(CN4CCCNCC4)ccc3o2)cc1
InChIInChI=1S/C19H22N4O/c20-16-5-3-15(4-6-16)19-22-17-12-14(2-7-18(17)24-19)13-23-10-1-8-21-9-11-23/h2-7,12,21H,1,8-11,13,20H2
InChIKeyXRAPKPTUMHKNHB-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.87
Rot. Bonds3

About 4-[5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazol-2-yl]aniline

4-[5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazol-2-yl]aniline (PubChem CID 83949534) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-[5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazol-2-yl]aniline.

Molecular Properties

Compound Name4-[5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazol-2-yl]aniline
PubChem CID83949534
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name4-[5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazol-2-yl]aniline
SMILESNc1ccc(-c2nc3cc(CN4CCCNCC4)ccc3o2)cc1
InChIInChI=1S/C19H22N4O/c20-16-5-3-15(4-6-16)19-22-17-12-14(2-7-18(17)24-19)13-23-10-1-8-21-9-11-23/h2-7,12,21H,1,8-11,13,20H2
InChIKeyXRAPKPTUMHKNHB-UHFFFAOYSA-N
XLogP2.87
TPSA67.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazole
CID 112719850
5-(1,4-diazepan-1-ylmethyl)-2-piperidin-4-yl-1,3-benzoxazole
CID 83949548
2-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,3-benzoxazole
CID 2825944
4-(1,4-diazepan-1-ylmethyl)aniline
CID 82162727
4-[5-[[2-(4-aminophenyl)-1,3-benzoxazol-5-yl]methyl]-1,3-benzoxazol-2-yl]aniline
CID 1160387
4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline
CID 11174238
2-(3-iodophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole
CID 91682457
2-(3-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole
CID 91682454
5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole
CID 82500375
2-[(4-methylpiperazin-1-yl)methyl]-5-(piperazin-1-ylmethyl)-1,3-benzoxazole
CID 83949516
2-[4-(fluoromethyl)phenyl]-1,3-benzoxazol-5-amine
CID 168857392
2-(4-chlorophenyl)-5-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-benzoxazole
CID 617954

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazol-2-yl]aniline?
The IUPAC name of 4-[5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazol-2-yl]aniline (CID 83949534) is 4-[5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazol-2-yl]aniline.
What is the SMILES notation for 4-[5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazol-2-yl]aniline?
The canonical SMILES for 4-[5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazol-2-yl]aniline is Nc1ccc(-c2nc3cc(CN4CCCNCC4)ccc3o2)cc1.
What is the InChIKey of 4-[5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazol-2-yl]aniline?
The InChIKey is XRAPKPTUMHKNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O/c20-16-5-3-15(4-6-16)19-22-17-12-14(2-7-18(17)24-19)13-23-10-1-8-21-9-11-23/h2-7,12,21H,1,8-11,13,20H2.
What are the key properties of 4-[5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazol-2-yl]aniline?
4-[5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazol-2-yl]aniline has a molecular weight of 322.41 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazol-2-yl]aniline is sourced from PubChem (CID 83949534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).