(7-butyl-2,4,6,8-tetramethylidene-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-chlorophenyl)methanone

C22H25ClN2O — CID 67736278

IUPAC(7-butyl-2,4,6,8-tetramethylidene-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-chlorophenyl)methanone
SMILESC=C1C2CC(C(=C)N1CCCC)C(=C)N(C(=O)c1ccc(Cl)cc1)C2=C
InChIInChI=1S/C22H25ClN2O/c1-6-7-12-24-14(2)20-13-21(15(24)3)17(5)25(16(20)4)22(26)18-8-10-19(23)11-9-18/h8-11,20-21H,2-7,12-13H2,1H3
InChIKeyYXKGNSFBEZCZMX-UHFFFAOYSA-N
MW368.91 g/mol
LogP5.59
Rot. Bonds4

About (7-butyl-2,4,6,8-tetramethylidene-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-chlorophenyl)methanone

(7-butyl-2,4,6,8-tetramethylidene-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-chlorophenyl)methanone (PubChem CID 67736278) has the molecular formula C22H25ClN2O and a molecular weight of 368.91 g/mol. Its IUPAC name is (7-butyl-2,4,6,8-tetramethylidene-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name(7-butyl-2,4,6,8-tetramethylidene-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-chlorophenyl)methanone
PubChem CID67736278
Molecular FormulaC22H25ClN2O
Molecular Weight368.91 g/mol
Exact Mass368.17
IUPAC Name(7-butyl-2,4,6,8-tetramethylidene-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-chlorophenyl)methanone
SMILESC=C1C2CC(C(=C)N1CCCC)C(=C)N(C(=O)c1ccc(Cl)cc1)C2=C
InChIInChI=1S/C22H25ClN2O/c1-6-7-12-24-14(2)20-13-21(15(24)3)17(5)25(16(20)4)22(26)18-8-10-19(23)11-9-18/h8-11,20-21H,2-7,12-13H2,1H3
InChIKeyYXKGNSFBEZCZMX-UHFFFAOYSA-N
XLogP5.59
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.91
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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N,N-dibutyl-1-(4-chlorobenzoyl)piperidine-4-carboxamide
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[3,7-bis(dibutylamino)phenothiazin-10-yl]-(4-chlorophenyl)methanone
CID 23375105
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N-butyl-4-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide chloride
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CID 3660100
1-(4-chlorophenyl)heptan-1-one
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Frequently Asked Questions

What is the IUPAC name of (7-butyl-2,4,6,8-tetramethylidene-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-chlorophenyl)methanone?
The IUPAC name of (7-butyl-2,4,6,8-tetramethylidene-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-chlorophenyl)methanone (CID 67736278) is (7-butyl-2,4,6,8-tetramethylidene-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-chlorophenyl)methanone.
What is the SMILES notation for (7-butyl-2,4,6,8-tetramethylidene-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-chlorophenyl)methanone?
The canonical SMILES for (7-butyl-2,4,6,8-tetramethylidene-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-chlorophenyl)methanone is C=C1C2CC(C(=C)N1CCCC)C(=C)N(C(=O)c1ccc(Cl)cc1)C2=C.
What is the InChIKey of (7-butyl-2,4,6,8-tetramethylidene-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-chlorophenyl)methanone?
The InChIKey is YXKGNSFBEZCZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O/c1-6-7-12-24-14(2)20-13-21(15(24)3)17(5)25(16(20)4)22(26)18-8-10-19(23)11-9-18/h8-11,20-21H,2-7,12-13H2,1H3.
What are the key properties of (7-butyl-2,4,6,8-tetramethylidene-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-chlorophenyl)methanone?
(7-butyl-2,4,6,8-tetramethylidene-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-chlorophenyl)methanone has a molecular weight of 368.91 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-butyl-2,4,6,8-tetramethylidene-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-chlorophenyl)methanone is sourced from PubChem (CID 67736278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).