1-[3-(benzotriazol-1-yl)propanoyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide

C17H24N6O2 — CID 118739908

IUPAC1-[3-(benzotriazol-1-yl)propanoyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide
SMILESCNC(=O)C1CN(C)CCN(C(=O)CCn2nnc3ccccc32)C1
InChIInChI=1S/C17H24N6O2/c1-18-17(25)13-11-21(2)9-10-22(12-13)16(24)7-8-23-15-6-4-3-5-14(15)19-20-23/h3-6,13H,7-12H2,1-2H3,(H,18,25)
InChIKeyVSFVCJRBDWZPNR-UHFFFAOYSA-N
MW344.42 g/mol
LogP-0.04
Rot. Bonds4

About 1-[3-(benzotriazol-1-yl)propanoyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide

1-[3-(benzotriazol-1-yl)propanoyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide (PubChem CID 118739908) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 1-[3-(benzotriazol-1-yl)propanoyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name1-[3-(benzotriazol-1-yl)propanoyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide
PubChem CID118739908
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name1-[3-(benzotriazol-1-yl)propanoyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide
SMILESCNC(=O)C1CN(C)CCN(C(=O)CCn2nnc3ccccc32)C1
InChIInChI=1S/C17H24N6O2/c1-18-17(25)13-11-21(2)9-10-22(12-13)16(24)7-8-23-15-6-4-3-5-14(15)19-20-23/h3-6,13H,7-12H2,1-2H3,(H,18,25)
InChIKeyVSFVCJRBDWZPNR-UHFFFAOYSA-N
XLogP-0.04
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzotriazol-1-yl)propanoyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide?
The IUPAC name of 1-[3-(benzotriazol-1-yl)propanoyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide (CID 118739908) is 1-[3-(benzotriazol-1-yl)propanoyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide.
What is the SMILES notation for 1-[3-(benzotriazol-1-yl)propanoyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide?
The canonical SMILES for 1-[3-(benzotriazol-1-yl)propanoyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide is CNC(=O)C1CN(C)CCN(C(=O)CCn2nnc3ccccc32)C1.
What is the InChIKey of 1-[3-(benzotriazol-1-yl)propanoyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide?
The InChIKey is VSFVCJRBDWZPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2/c1-18-17(25)13-11-21(2)9-10-22(12-13)16(24)7-8-23-15-6-4-3-5-14(15)19-20-23/h3-6,13H,7-12H2,1-2H3,(H,18,25).
What are the key properties of 1-[3-(benzotriazol-1-yl)propanoyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide?
1-[3-(benzotriazol-1-yl)propanoyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide has a molecular weight of 344.42 g/mol, XLogP of -0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzotriazol-1-yl)propanoyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 118739908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).