1-[4-[(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-1,4-diazepan-2-one

C22H34N4O3 — CID 22640233

IUPAC1-[4-[(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-1,4-diazepan-2-one
SMILESCCCN(CCCCN1CCCNCC1=O)C1CCc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C22H34N4O3/c1-2-11-24(12-3-4-13-25-14-5-10-23-17-22(25)27)20-8-6-18-7-9-21(26(28)29)16-19(18)15-20/h7,9,16,20,23H,2-6,8,10-15,17H2,1H3
InChIKeyTWZUFKDJIQNZIO-UHFFFAOYSA-N
MW402.54 g/mol
LogP2.77
Rot. Bonds9

About 1-[4-[(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-1,4-diazepan-2-one

1-[4-[(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-1,4-diazepan-2-one (PubChem CID 22640233) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-[4-[(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-[4-[(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-1,4-diazepan-2-one
PubChem CID22640233
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name1-[4-[(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-1,4-diazepan-2-one
SMILESCCCN(CCCCN1CCCNCC1=O)C1CCc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C22H34N4O3/c1-2-11-24(12-3-4-13-25-14-5-10-23-17-22(25)27)20-8-6-18-7-9-21(26(28)29)16-19(18)15-20/h7,9,16,20,23H,2-6,8,10-15,17H2,1H3
InChIKeyTWZUFKDJIQNZIO-UHFFFAOYSA-N
XLogP2.77
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-1,4-diazepan-2-one?
The IUPAC name of 1-[4-[(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-1,4-diazepan-2-one (CID 22640233) is 1-[4-[(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-1,4-diazepan-2-one.
What is the SMILES notation for 1-[4-[(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-1,4-diazepan-2-one?
The canonical SMILES for 1-[4-[(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-1,4-diazepan-2-one is CCCN(CCCCN1CCCNCC1=O)C1CCc2ccc([N+](=O)[O-])cc2C1.
What is the InChIKey of 1-[4-[(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-1,4-diazepan-2-one?
The InChIKey is TWZUFKDJIQNZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-2-11-24(12-3-4-13-25-14-5-10-23-17-22(25)27)20-8-6-18-7-9-21(26(28)29)16-19(18)15-20/h7,9,16,20,23H,2-6,8,10-15,17H2,1H3.
What are the key properties of 1-[4-[(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-1,4-diazepan-2-one?
1-[4-[(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-1,4-diazepan-2-one has a molecular weight of 402.54 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-1,4-diazepan-2-one is sourced from PubChem (CID 22640233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).