N-[2-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1,4-diazepan-1-yl]acetamide

C16H22N4O2 — CID 142710124

IUPACN-[2-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1,4-diazepan-1-yl]acetamide
SMILESCC(=O)NN1CCCNCC1Cc1nc2ccc(C)cc2o1
InChIInChI=1S/C16H22N4O2/c1-11-4-5-14-15(8-11)22-16(18-14)9-13-10-17-6-3-7-20(13)19-12(2)21/h4-5,8,13,17H,3,6-7,9-10H2,1-2H3,(H,19,21)
InChIKeyYVQNXDZVPFUKRQ-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.39
Rot. Bonds3

About N-[2-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1,4-diazepan-1-yl]acetamide

N-[2-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 142710124) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is N-[2-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1,4-diazepan-1-yl]acetamide
PubChem CID142710124
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC NameN-[2-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1,4-diazepan-1-yl]acetamide
SMILESCC(=O)NN1CCCNCC1Cc1nc2ccc(C)cc2o1
InChIInChI=1S/C16H22N4O2/c1-11-4-5-14-15(8-11)22-16(18-14)9-13-10-17-6-3-7-20(13)19-12(2)21/h4-5,8,13,17H,3,6-7,9-10H2,1-2H3,(H,19,21)
InChIKeyYVQNXDZVPFUKRQ-UHFFFAOYSA-N
XLogP1.39
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-[2-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1,4-diazepan-1-yl]acetamide (CID 142710124) is N-[2-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-[2-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-[2-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1,4-diazepan-1-yl]acetamide is CC(=O)NN1CCCNCC1Cc1nc2ccc(C)cc2o1.
What is the InChIKey of N-[2-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is YVQNXDZVPFUKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-11-4-5-14-15(8-11)22-16(18-14)9-13-10-17-6-3-7-20(13)19-12(2)21/h4-5,8,13,17H,3,6-7,9-10H2,1-2H3,(H,19,21).
What are the key properties of N-[2-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1,4-diazepan-1-yl]acetamide?
N-[2-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 302.38 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 142710124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).